[3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

C107H100F2N38O11S2 — CID 158916608

IUPAC[3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N.CC(=O)c1c(C2CC3COCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N.CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N.CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2nn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C27H24FN9O2.C27H26N10O3S.C27H26N10O3.C26H24FN9O3S/c1-13(38)22-23(15-8-18-3-4-19(9-15)36(18)27(39)25-31-12-32-35-25)34-26-20(11-33-37(26)24(22)29)16-6-14-7-17(28)2-5-21(14)30-10-16;1-41(39,40)23-22(17-11-18-8-9-19(12-17)36(18)27(38)25-32-34-35-33-25)31-26-20(14-30-37(26)24(23)28)16-7-10-21(29-13-16)15-5-3-2-4-6-15;1-15(38)22-23(16-7-19-12-40-13-20(8-16)36(19)27(39)25-29-14-30-34-25)33-26-21(10-32-37(26)24(22)28)17-9-31-35(11-17)18-5-3-2-4-6-18;1-40(38,39)22-21(14-8-17-3-4-18(9-14)35(17)26(37)24-30-12-31-34-24)33-25-19(11-32-36(25)23(22)28)15-6-13-7-16(27)2-5-20(13)29-10-15/h2,5-7,10-12,15,18-19H,3-4,8-9,29H2,1H3,(H,31,32,35);2-7,10,13-14,17-19H,8-9,11-12,28H2,1H3,(H,32,33,34,35);2-6,9-11,14,16,19-20H,7-8,12-13,28H2,1H3,(H,29,30,34);2,5-7,10-12,14,17-18H,3-4,8-9,28H2,1H3,(H,30,31,34)
InChIKeyJHHPNNFIALWZNP-UHFFFAOYSA-N
MW2196.36 g/mol
LogP11.06
Rot. Bonds18

About [3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone

[3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (PubChem CID 158916608) has the molecular formula C107H100F2N38O11S2 and a molecular weight of 2196.36 g/mol. Its IUPAC name is [3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.

Molecular Properties

Compound Name[3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
PubChem CID158916608
Molecular FormulaC107H100F2N38O11S2
Molecular Weight2196.36 g/mol
Exact Mass2194.78
IUPAC Name[3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
SMILESCC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N.CC(=O)c1c(C2CC3COCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N.CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N.CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2nn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N
InChIInChI=1S/C27H24FN9O2.C27H26N10O3S.C27H26N10O3.C26H24FN9O3S/c1-13(38)22-23(15-8-18-3-4-19(9-15)36(18)27(39)25-31-12-32-35-25)34-26-20(11-33-37(26)24(22)29)16-6-14-7-17(28)2-5-21(14)30-10-16;1-41(39,40)23-22(17-11-18-8-9-19(12-17)36(18)27(38)25-32-34-35-33-25)31-26-20(14-30-37(26)24(23)28)16-7-10-21(29-13-16)15-5-3-2-4-6-15;1-15(38)22-23(16-7-19-12-40-13-20(8-16)36(19)27(39)25-29-14-30-34-25)33-26-21(10-32-37(26)24(22)28)17-9-31-35(11-17)18-5-3-2-4-6-18;1-40(38,39)22-21(14-8-17-3-4-18(9-14)35(17)26(37)24-30-12-31-34-24)33-25-19(11-32-36(25)23(22)28)15-6-13-7-16(27)2-5-20(13)29-10-15/h2,5-7,10-12,15,18-19H,3-4,8-9,29H2,1H3,(H,31,32,35);2-7,10,13-14,17-19H,8-9,11-12,28H2,1H3,(H,32,33,34,35);2-6,9-11,14,16,19-20H,7-8,12-13,28H2,1H3,(H,29,30,34);2,5-7,10-12,14,17-18H,3-4,8-9,28H2,1H3,(H,30,31,34)
InChIKeyJHHPNNFIALWZNP-UHFFFAOYSA-N
XLogP11.06
TPSA653.39 Ų
H-Bond Donors8
H-Bond Acceptors41
Rotatable Bonds18
Heavy Atoms160
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002196.36
LogP ≤ 511.06
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1041

Analyze [3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone with MolForge

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Launch Full Analysis

Related Compounds

(2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 158306469
1-[3-[7-amino-3-[6-(3-fluoro-4-methoxyphenyl)-3-pyridinyl]-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(5-methyl-1H-1,2,4-triazol-3-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-triazol-4-yl)methanone;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[8-(2H-tetrazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 158437957
8-cyclohexyl-5-(6-phenyl-3-pyridinyl)-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;8-cyclohexyl-5-quinolin-3-yl-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;3-hydroxy-2-(hydroxymethyl)-2-methyl-N-[1-[5-(6-methylquinolin-3-yl)-10-oxo-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-8-yl]ethyl]propanamide;5-(6-methylquinolin-3-yl)-8-[1-(oxan-4-ylamino)ethyl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one;5-(6-phenyl-3-pyridinyl)-8-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]-2,3,7,13-tetrazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-10-one
CID 159121207
(2R)-1-[5-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-2,5-diazabicyclo[2.2.2]octan-2-yl]-2-hydroxypropan-1-one;1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[5-(1H-1,2,4-triazole-5-carbonyl)-2,5-diazabicyclo[2.2.2]octan-2-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;bis(1-[7-amino-3-(6-phenyl-3-pyridinyl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone)
CID 160289595
1-[3-[6-acetyl-7-amino-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-2-hydroxyethanone;[3-[7-amino-6-isocyano-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-[6-(1,3-thiazol-2-yl)-3-pyridinyl]-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone
CID 161727090

Frequently Asked Questions

What is the IUPAC name of [3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The IUPAC name of [3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone (CID 158916608) is [3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone.
What is the SMILES notation for [3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The canonical SMILES for [3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is CC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N.CC(=O)c1c(C2CC3COCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnn(-c4ccccc4)c3)cnn2c1N.CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2ncn[nH]2)nc2c(-c3cnc4ccc(F)cc4c3)cnn2c1N.CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2nn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.
What is the InChIKey of [3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
The InChIKey is JHHPNNFIALWZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FN9O2.C27H26N10O3S.C27H26N10O3.C26H24FN9O3S/c1-13(38)22-23(15-8-18-3-4-19(9-15)36(18)27(39)25-31-12-32-35-25)34-26-20(11-33-37(26)24(22)29)16-6-14-7-17(28)2-5-21(14)30-10-16;1-41(39,40)23-22(17-11-18-8-9-19(12-17)36(18)27(38)25-32-34-35-33-25)31-26-20(14-30-37(26)24(23)28)16-7-10-21(29-13-16)15-5-3-2-4-6-15;1-15(38)22-23(16-7-19-12-40-13-20(8-16)36(19)27(39)25-29-14-30-34-25)33-26-21(10-32-37(26)24(22)28)17-9-31-35(11-17)18-5-3-2-4-6-18;1-40(38,39)22-21(14-8-17-3-4-18(9-14)35(17)26(37)24-30-12-31-34-24)33-25-19(11-32-36(25)23(22)28)15-6-13-7-16(27)2-5-20(13)29-10-15/h2,5-7,10-12,15,18-19H,3-4,8-9,29H2,1H3,(H,31,32,35);2-7,10,13-14,17-19H,8-9,11-12,28H2,1H3,(H,32,33,34,35);2-6,9-11,14,16,19-20H,7-8,12-13,28H2,1H3,(H,29,30,34);2,5-7,10-12,14,17-18H,3-4,8-9,28H2,1H3,(H,30,31,34).
What are the key properties of [3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone?
[3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone has a molecular weight of 2196.36 g/mol, XLogP of 11.06, 18 rotatable bonds, 8 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[7-amino-3-(6-fluoroquinolin-3-yl)-6-methylsulfonylpyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(1H-1,2,4-triazol-5-yl)methanone;1-[7-amino-3-(6-fluoroquinolin-3-yl)-5-[8-(1H-1,2,4-triazole-5-carbonyl)-8-azabicyclo[3.2.1]octan-3-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone;[3-[7-amino-6-methylsulfonyl-3-(6-phenyl-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-5-yl]-8-azabicyclo[3.2.1]octan-8-yl]-(2H-tetrazol-5-yl)methanone;1-[7-amino-3-(1-phenylpyrazol-4-yl)-5-[9-(1H-1,2,4-triazole-5-carbonyl)-3-oxa-9-azabicyclo[3.3.1]nonan-7-yl]pyrazolo[1,5-a]pyrimidin-6-yl]ethanone is sourced from PubChem (CID 158916608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).