sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride

C184H213ClF7N42NaO17S4 — CID 158366451

IUPACsodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride
SMILESC#C[C@H](N[S@](=O)C(C)(C)C)C1CC1.CC(C)(C)[S@@](=O)N[C@@H](CCc1ncc(F)cc1C1C2CC2CN1c1ccn2ncc(C(=O)O)c2n1)C1CC1.CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3C#C[C@H](N[S@](=O)C(C)(C)C)C3CC3)nc12.CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3C)nc12.CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3CC[C@H](N[S@](=O)C(C)(C)C)C3CC3)nc12.Cl.N[C@@H](CCc1ncc(F)cc1C1C2CC2CN1c1ccn2ncc(C(=O)O)c2n1)C1CC1.O=C1N[C@H](C2CC2)CCc2ncc(F)cc2[C@@H]2[C@H]3C[C@H]3CN2c2ccn3ncc1c3n2.O=C1N[C@H](C2CC2)CCc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc1c3n2.[Na+].[OH-]
InChIInChI=1S/C29H37FN6O3S.C29H33FN6O3S.C27H33FN6O3S.C23H25FN6O2.2C23H23FN6O.C20H20FN5O2.C10H17NOS.ClH.Na.H2O/c2*1-5-39-28(37)22-15-32-36-11-10-25(33-27(22)36)35-16-18-12-20(18)26(35)21-13-19(30)14-31-24(21)9-8-23(17-6-7-17)34-40(38)29(2,3)4;1-27(2,3)38(37)32-21(15-4-5-15)6-7-22-19(11-17(28)12-29-22)24-18-10-16(18)14-33(24)23-8-9-34-25(31-23)20(13-30-34)26(35)36;24-14-8-16(19(26-9-14)4-3-18(25)12-1-2-12)21-15-7-13(15)11-29(21)20-5-6-30-22(28-20)17(10-27-30)23(31)32;2*24-14-8-16-19(25-9-14)4-3-18(12-1-2-12)27-23(31)17-10-26-30-6-5-20(28-22(17)30)29-11-13-7-15(13)21(16)29;1-3-28-20(27)16-9-23-26-5-4-17(24-19(16)26)25-10-12-6-15(12)18(25)14-7-13(21)8-22-11(14)2;1-5-9(8-6-7-8)11-13(12)10(2,3)4;;;/h10-11,13-15,17-18,20,23,26,34H,5-9,12,16H2,1-4H3;10-11,13-15,17-18,20,23,26,34H,5-7,12,16H2,1-4H3;8-9,11-13,15-16,18,21,24,32H,4-7,10,14H2,1-3H3,(H,35,36);5-6,8-10,12-13,15,18,21H,1-4,7,11,25H2,(H,31,32);2*5-6,8-10,12-13,15,18,21H,1-4,7,11H2,(H,27,31);4-5,7-9,12,15,18H,3,6,10H2,1-2H3;1,8-9,11H,6-7H2,2-4H3;1H;;1H2/q;;;;;;;;;+1;/p-1/t2*18?,20?,23-,26?,40+;16?,18?,21-,24?,38+;13?,15?,18-,21?;13-,15-,18+,21-;13-,15-,18-,21-;;9-,13+;;;/m000010.0.../s1
InChIKeyNQMJDWLCECJZBV-QQIHCBRCSA-M
MW3604.70 g/mol
LogP22.45
Rot. Bonds42

About sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride

sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride (PubChem CID 158366451) has the molecular formula C184H213ClF7N42NaO17S4 and a molecular weight of 3604.70 g/mol. Its IUPAC name is sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride.

Molecular Properties

Compound Namesodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride
PubChem CID158366451
Molecular FormulaC184H213ClF7N42NaO17S4
Molecular Weight3604.70 g/mol
Exact Mass3601.55
IUPAC Namesodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride
SMILESC#C[C@H](N[S@](=O)C(C)(C)C)C1CC1.CC(C)(C)[S@@](=O)N[C@@H](CCc1ncc(F)cc1C1C2CC2CN1c1ccn2ncc(C(=O)O)c2n1)C1CC1.CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3C#C[C@H](N[S@](=O)C(C)(C)C)C3CC3)nc12.CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3C)nc12.CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3CC[C@H](N[S@](=O)C(C)(C)C)C3CC3)nc12.Cl.N[C@@H](CCc1ncc(F)cc1C1C2CC2CN1c1ccn2ncc(C(=O)O)c2n1)C1CC1.O=C1N[C@H](C2CC2)CCc2ncc(F)cc2[C@@H]2[C@H]3C[C@H]3CN2c2ccn3ncc1c3n2.O=C1N[C@H](C2CC2)CCc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc1c3n2.[Na+].[OH-]
InChIInChI=1S/C29H37FN6O3S.C29H33FN6O3S.C27H33FN6O3S.C23H25FN6O2.2C23H23FN6O.C20H20FN5O2.C10H17NOS.ClH.Na.H2O/c2*1-5-39-28(37)22-15-32-36-11-10-25(33-27(22)36)35-16-18-12-20(18)26(35)21-13-19(30)14-31-24(21)9-8-23(17-6-7-17)34-40(38)29(2,3)4;1-27(2,3)38(37)32-21(15-4-5-15)6-7-22-19(11-17(28)12-29-22)24-18-10-16(18)14-33(24)23-8-9-34-25(31-23)20(13-30-34)26(35)36;24-14-8-16(19(26-9-14)4-3-18(25)12-1-2-12)21-15-7-13(15)11-29(21)20-5-6-30-22(28-20)17(10-27-30)23(31)32;2*24-14-8-16-19(25-9-14)4-3-18(12-1-2-12)27-23(31)17-10-26-30-6-5-20(28-22(17)30)29-11-13-7-15(13)21(16)29;1-3-28-20(27)16-9-23-26-5-4-17(24-19(16)26)25-10-12-6-15(12)18(25)14-7-13(21)8-22-11(14)2;1-5-9(8-6-7-8)11-13(12)10(2,3)4;;;/h10-11,13-15,17-18,20,23,26,34H,5-9,12,16H2,1-4H3;10-11,13-15,17-18,20,23,26,34H,5-7,12,16H2,1-4H3;8-9,11-13,15-16,18,21,24,32H,4-7,10,14H2,1-3H3,(H,35,36);5-6,8-10,12-13,15,18,21H,1-4,7,11,25H2,(H,31,32);2*5-6,8-10,12-13,15,18,21H,1-4,7,11H2,(H,27,31);4-5,7-9,12,15,18H,3,6,10H2,1-2H3;1,8-9,11H,6-7H2,2-4H3;1H;;1H2/q;;;;;;;;;+1;/p-1/t2*18?,20?,23-,26?,40+;16?,18?,21-,24?,38+;13?,15?,18-,21?;13-,15-,18+,21-;13-,15-,18-,21-;;9-,13+;;;/m000010.0.../s1
InChIKeyNQMJDWLCECJZBV-QQIHCBRCSA-M
XLogP22.45
TPSA708.36 Ų
H-Bond Donors9
H-Bond Acceptors51
Rotatable Bonds42
Heavy Atoms256
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003604.70
LogP ≤ 522.45
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1051

Analyze sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride with MolForge

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What is the IUPAC name of sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride?
The IUPAC name of sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride (CID 158366451) is sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride.
What is the SMILES notation for sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride?
The canonical SMILES for sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride is C#C[C@H](N[S@](=O)C(C)(C)C)C1CC1.CC(C)(C)[S@@](=O)N[C@@H](CCc1ncc(F)cc1C1C2CC2CN1c1ccn2ncc(C(=O)O)c2n1)C1CC1.CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3C#C[C@H](N[S@](=O)C(C)(C)C)C3CC3)nc12.CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3C)nc12.CCOC(=O)c1cnn2ccc(N3CC4CC4C3c3cc(F)cnc3CC[C@H](N[S@](=O)C(C)(C)C)C3CC3)nc12.Cl.N[C@@H](CCc1ncc(F)cc1C1C2CC2CN1c1ccn2ncc(C(=O)O)c2n1)C1CC1.O=C1N[C@H](C2CC2)CCc2ncc(F)cc2[C@@H]2[C@H]3C[C@H]3CN2c2ccn3ncc1c3n2.O=C1N[C@H](C2CC2)CCc2ncc(F)cc2[C@H]2[C@@H]3C[C@@H]3CN2c2ccn3ncc1c3n2.[Na+].[OH-].
What is the InChIKey of sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride?
The InChIKey is NQMJDWLCECJZBV-QQIHCBRCSA-M. The full InChI is InChI=1S/C29H37FN6O3S.C29H33FN6O3S.C27H33FN6O3S.C23H25FN6O2.2C23H23FN6O.C20H20FN5O2.C10H17NOS.ClH.Na.H2O/c2*1-5-39-28(37)22-15-32-36-11-10-25(33-27(22)36)35-16-18-12-20(18)26(35)21-13-19(30)14-31-24(21)9-8-23(17-6-7-17)34-40(38)29(2,3)4;1-27(2,3)38(37)32-21(15-4-5-15)6-7-22-19(11-17(28)12-29-22)24-18-10-16(18)14-33(24)23-8-9-34-25(31-23)20(13-30-34)26(35)36;24-14-8-16(19(26-9-14)4-3-18(25)12-1-2-12)21-15-7-13(15)11-29(21)20-5-6-30-22(28-20)17(10-27-30)23(31)32;2*24-14-8-16-19(25-9-14)4-3-18(12-1-2-12)27-23(31)17-10-26-30-6-5-20(28-22(17)30)29-11-13-7-15(13)21(16)29;1-3-28-20(27)16-9-23-26-5-4-17(24-19(16)26)25-10-12-6-15(12)18(25)14-7-13(21)8-22-11(14)2;1-5-9(8-6-7-8)11-13(12)10(2,3)4;;;/h10-11,13-15,17-18,20,23,26,34H,5-9,12,16H2,1-4H3;10-11,13-15,17-18,20,23,26,34H,5-7,12,16H2,1-4H3;8-9,11-13,15-16,18,21,24,32H,4-7,10,14H2,1-3H3,(H,35,36);5-6,8-10,12-13,15,18,21H,1-4,7,11,25H2,(H,31,32);2*5-6,8-10,12-13,15,18,21H,1-4,7,11H2,(H,27,31);4-5,7-9,12,15,18H,3,6,10H2,1-2H3;1,8-9,11H,6-7H2,2-4H3;1H;;1H2/q;;;;;;;;;+1;/p-1/t2*18?,20?,23-,26?,40+;16?,18?,21-,24?,38+;13?,15?,18-,21?;13-,15-,18+,21-;13-,15-,18-,21-;;9-,13+;;;/m000010.0.../s1.
What are the key properties of sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride?
sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride has a molecular weight of 3604.70 g/mol, XLogP of 22.45, 42 rotatable bonds, 9 hydrogen bond donors, and 51 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;5-[2-[2-[(3S)-3-amino-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,7R,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(4R,6S,7S,16S)-16-cyclopropyl-10-fluoro-2,12,17,21,22,25-hexazahexacyclo[17.5.2.02,7.04,6.08,13.022,26]hexacosa-1(25),8(13),9,11,19(26),20,23-heptaen-18-one;(R)-N-[(1R)-1-cyclopropylprop-2-ynyl]-2-methylpropane-2-sulfinamide;ethyl 5-[2-[2-[(3S)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylpropyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-[2-[(3R)-3-[[(R)-tert-butylsulfinyl]amino]-3-cyclopropylprop-1-ynyl]-5-fluoro-3-pyridinyl]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 5-[2-(5-fluoro-2-methyl-3-pyridinyl)-3-azabicyclo[3.1.0]hexan-3-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;hydroxide;hydrochloride is sourced from PubChem (CID 158366451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).