2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

C156H176F17N47O23S — CID 159360529

IUPAC2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)c[nH]c3=O)nc12.CCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3C#C[C@@H](C)NC(=O)OC(C)(C)C)nc12.CCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3CC[C@@H](C)NC(=O)OC(C)(C)C)nc12.CCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.C[C@@H](N)CCc1ncc(F)cc1[C@H]1C[C@H](F)CN1c1ccn2nc(N)c(C(=O)O)c2n1.C[C@@H]1CCc2ncc(F)cc2[C@H]2C[C@H](F)CN2c2ccn3nc(N)c(c3n2)C(=O)N1.C[C@H](CCc1ncc(F)cc1[C@H]1C[C@H](F)CN1c1ccn2nc(N)c(C(=O)O)c2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H35F2N7O4.C27H31F2N7O4.C25H31F2N7O4.C20H23F2N7O2.C20H21F2N7O.C19H17F5N6O5S.C18H18F2N6O3/c2*1-6-39-25(37)22-23(30)34-36-10-9-21(33-24(22)36)35-14-17(29)12-20(35)18-11-16(28)13-31-19(18)8-7-15(2)32-26(38)40-27(3,4)5;1-13(30-24(37)38-25(2,3)4)5-6-17-16(9-14(26)11-29-17)18-10-15(27)12-33(18)19-7-8-34-22(31-19)20(23(35)36)21(28)32-34;1-10(23)2-3-14-13(6-11(21)8-25-14)15-7-12(22)9-28(15)16-4-5-29-19(26-16)17(20(30)31)18(24)27-29;1-10-2-3-14-13(6-11(21)8-24-14)15-7-12(22)9-28(15)16-4-5-29-19(26-16)17(18(23)27-29)20(30)25-10;1-2-34-18(31)14-15(25)28-30-4-3-13(27-16(14)30)29-8-10(21)6-12(29)11-5-9(20)7-26-17(11)35-36(32,33)19(22,23)24;1-2-29-18(28)14-15(21)24-26-4-3-13(23-16(14)26)25-8-10(20)6-12(25)11-5-9(19)7-22-17(11)27/h9-11,13,15,17,20H,6-8,12,14H2,1-5H3,(H2,30,34)(H,32,38);9-11,13,15,17,20H,6,12,14H2,1-5H3,(H2,30,34)(H,32,38);7-9,11,13,15,18H,5-6,10,12H2,1-4H3,(H2,28,32)(H,30,37)(H,35,36);4-6,8,10,12,15H,2-3,7,9,23H2,1H3,(H2,24,27)(H,30,31);4-6,8,10,12,15H,2-3,7,9H2,1H3,(H2,23,27)(H,25,30);3-5,7,10,12H,2,6,8H2,1H3,(H2,25,28);3-5,7,10,12H,2,6,8H2,1H3,(H2,21,24)(H,22,27)/t2*15-,17+,20-;13-,15+,18-;2*10-,12+,15-;2*10-,12+/m1111100/s1
InChIKeyLIMBWKHPTJKYBR-VVPMOWAKSA-N
MW3432.46 g/mol
LogP19.87
Rot. Bonds36

About 2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate

2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (PubChem CID 159360529) has the molecular formula C156H176F17N47O23S and a molecular weight of 3432.46 g/mol. Its IUPAC name is 2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Name2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
PubChem CID159360529
Molecular FormulaC156H176F17N47O23S
Molecular Weight3432.46 g/mol
Exact Mass3430.35
IUPAC Name2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)c[nH]c3=O)nc12.CCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3C#C[C@@H](C)NC(=O)OC(C)(C)C)nc12.CCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3CC[C@@H](C)NC(=O)OC(C)(C)C)nc12.CCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.C[C@@H](N)CCc1ncc(F)cc1[C@H]1C[C@H](F)CN1c1ccn2nc(N)c(C(=O)O)c2n1.C[C@@H]1CCc2ncc(F)cc2[C@H]2C[C@H](F)CN2c2ccn3nc(N)c(c3n2)C(=O)N1.C[C@H](CCc1ncc(F)cc1[C@H]1C[C@H](F)CN1c1ccn2nc(N)c(C(=O)O)c2n1)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H35F2N7O4.C27H31F2N7O4.C25H31F2N7O4.C20H23F2N7O2.C20H21F2N7O.C19H17F5N6O5S.C18H18F2N6O3/c2*1-6-39-25(37)22-23(30)34-36-10-9-21(33-24(22)36)35-14-17(29)12-20(35)18-11-16(28)13-31-19(18)8-7-15(2)32-26(38)40-27(3,4)5;1-13(30-24(37)38-25(2,3)4)5-6-17-16(9-14(26)11-29-17)18-10-15(27)12-33(18)19-7-8-34-22(31-19)20(23(35)36)21(28)32-34;1-10(23)2-3-14-13(6-11(21)8-25-14)15-7-12(22)9-28(15)16-4-5-29-19(26-16)17(20(30)31)18(24)27-29;1-10-2-3-14-13(6-11(21)8-24-14)15-7-12(22)9-28(15)16-4-5-29-19(26-16)17(18(23)27-29)20(30)25-10;1-2-34-18(31)14-15(25)28-30-4-3-13(27-16(14)30)29-8-10(21)6-12(29)11-5-9(20)7-26-17(11)35-36(32,33)19(22,23)24;1-2-29-18(28)14-15(21)24-26-4-3-13(23-16(14)26)25-8-10(20)6-12(25)11-5-9(19)7-22-17(11)27/h9-11,13,15,17,20H,6-8,12,14H2,1-5H3,(H2,30,34)(H,32,38);9-11,13,15,17,20H,6,12,14H2,1-5H3,(H2,30,34)(H,32,38);7-9,11,13,15,18H,5-6,10,12H2,1-4H3,(H2,28,32)(H,30,37)(H,35,36);4-6,8,10,12,15H,2-3,7,9,23H2,1H3,(H2,24,27)(H,30,31);4-6,8,10,12,15H,2-3,7,9H2,1H3,(H2,23,27)(H,25,30);3-5,7,10,12H,2,6,8H2,1H3,(H2,25,28);3-5,7,10,12H,2,6,8H2,1H3,(H2,21,24)(H,22,27)/t2*15-,17+,20-;13-,15+,18-;2*10-,12+,15-;2*10-,12+/m1111100/s1
InChIKeyLIMBWKHPTJKYBR-VVPMOWAKSA-N
XLogP19.87
TPSA919.63 Ų
H-Bond Donors15
H-Bond Acceptors63
Rotatable Bonds36
Heavy Atoms244
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003432.46
LogP ≤ 519.87
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1063

Analyze 2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The IUPAC name of 2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate (CID 159360529) is 2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate.
What is the SMILES notation for 2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The canonical SMILES for 2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is CCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)c[nH]c3=O)nc12.CCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3C#C[C@@H](C)NC(=O)OC(C)(C)C)nc12.CCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3CC[C@@H](C)NC(=O)OC(C)(C)C)nc12.CCOC(=O)c1c(N)nn2ccc(N3C[C@@H](F)C[C@@H]3c3cc(F)cnc3OS(=O)(=O)C(F)(F)F)nc12.C[C@@H](N)CCc1ncc(F)cc1[C@H]1C[C@H](F)CN1c1ccn2nc(N)c(C(=O)O)c2n1.C[C@@H]1CCc2ncc(F)cc2[C@H]2C[C@H](F)CN2c2ccn3nc(N)c(c3n2)C(=O)N1.C[C@H](CCc1ncc(F)cc1[C@H]1C[C@H](F)CN1c1ccn2nc(N)c(C(=O)O)c2n1)NC(=O)OC(C)(C)C.
What is the InChIKey of 2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
The InChIKey is LIMBWKHPTJKYBR-VVPMOWAKSA-N. The full InChI is InChI=1S/C27H35F2N7O4.C27H31F2N7O4.C25H31F2N7O4.C20H23F2N7O2.C20H21F2N7O.C19H17F5N6O5S.C18H18F2N6O3/c2*1-6-39-25(37)22-23(30)34-36-10-9-21(33-24(22)36)35-14-17(29)12-20(35)18-11-16(28)13-31-19(18)8-7-15(2)32-26(38)40-27(3,4)5;1-13(30-24(37)38-25(2,3)4)5-6-17-16(9-14(26)11-29-17)18-10-15(27)12-33(18)19-7-8-34-22(31-19)20(23(35)36)21(28)32-34;1-10(23)2-3-14-13(6-11(21)8-25-14)15-7-12(22)9-28(15)16-4-5-29-19(26-16)17(20(30)31)18(24)27-29;1-10-2-3-14-13(6-11(21)8-24-14)15-7-12(22)9-28(15)16-4-5-29-19(26-16)17(18(23)27-29)20(30)25-10;1-2-34-18(31)14-15(25)28-30-4-3-13(27-16(14)30)29-8-10(21)6-12(29)11-5-9(20)7-26-17(11)35-36(32,33)19(22,23)24;1-2-29-18(28)14-15(21)24-26-4-3-13(23-16(14)26)25-8-10(20)6-12(25)11-5-9(19)7-22-17(11)27/h9-11,13,15,17,20H,6-8,12,14H2,1-5H3,(H2,30,34)(H,32,38);9-11,13,15,17,20H,6,12,14H2,1-5H3,(H2,30,34)(H,32,38);7-9,11,13,15,18H,5-6,10,12H2,1-4H3,(H2,28,32)(H,30,37)(H,35,36);4-6,8,10,12,15H,2-3,7,9,23H2,1H3,(H2,24,27)(H,30,31);4-6,8,10,12,15H,2-3,7,9H2,1H3,(H2,23,27)(H,25,30);3-5,7,10,12H,2,6,8H2,1H3,(H2,25,28);3-5,7,10,12H,2,6,8H2,1H3,(H2,21,24)(H,22,27)/t2*15-,17+,20-;13-,15+,18-;2*10-,12+,15-;2*10-,12+/m1111100/s1.
What are the key properties of 2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate?
2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate has a molecular weight of 3432.46 g/mol, XLogP of 19.87, 36 rotatable bonds, 15 hydrogen bond donors, and 63 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-5-[(2R,4S)-2-[2-[(3R)-3-aminobutyl]-5-fluoro-3-pyridinyl]-4-fluoropyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;(4S,6R,15R)-19-amino-4,9-difluoro-15-methyl-2,11,16,20,21,24-hexazapentacyclo[16.5.2.02,6.07,12.021,25]pentacosa-1(24),7(12),8,10,18(25),19,22-heptaen-17-one;2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylic acid;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-ynyl]-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-(5-fluoro-2-oxo-1H-pyridin-3-yl)pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate;ethyl 2-amino-5-[(2R,4S)-4-fluoro-2-[5-fluoro-2-(trifluoromethylsulfonyloxy)-3-pyridinyl]pyrrolidin-1-yl]pyrazolo[1,5-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 159360529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).