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

C113H111FN34O13S3 — CID 158437957

About 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

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 (PubChem CID 158437957) has the molecular formula C113H111FN34O13S3 and a molecular weight of 2268.55 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 158437957
• Molecular Formula: C113H111FN34O13S3
• Molecular Weight: 2268.55 g/mol
• Exact Mass: 2266.82
• IUPAC Name: 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
• SMILES: CC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2nn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.COc1ccc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5CC6CCC(C5)N6C(=O)CO)nc34)cn2)cc1F.CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Cc1nc(C(=O)N2C3CCC2CC(c2nc4c(-c5ccc(-c6ccccc6)nc5)cnn4c(N)c2S(C)(=O)=O)C3)n[nH]1
• InChI: InChI=1S/C29H29N9O3S.C28H29FN6O5S.C28H26N10O2.C28H27N9O3S/c1-16-33-27(36-35-16)29(39)37-20-9-10-21(37)13-19(12-20)24-25(42(2,40)41)26(30)38-28(34-24)22(15-32-38)18-8-11-23(31-14-18)17-6-4-3-5-7-17;1-40-23-8-4-15(11-21(23)29)22-7-3-16(12-31-22)20-13-32-35-27(30)26(41(2,38)39)25(33-28(20)35)17-9-18-5-6-19(10-17)34(18)24(37)14-36;1-15(39)23-24(18-11-19-8-9-20(12-18)37(19)28(40)26-33-35-36-34-26)32-27-21(14-31-38(27)25(23)29)17-7-10-22(30-13-17)16-5-3-2-4-6-16;1-41(39,40)25-24(18-11-19-8-9-20(12-18)36(19)28(38)23-15-31-35-34-23)33-27-21(14-32-37(27)26(25)29)17-7-10-22(30-13-17)16-5-3-2-4-6-16/h3-8,11,14-15,19-21H,9-10,12-13,30H2,1-2H3,(H,33,35,36);3-4,7-8,11-13,17-19,36H,5-6,9-10,14,30H2,1-2H3;2-7,10,13-14,18-20H,8-9,11-12,29H2,1H3,(H,33,34,35,36);2-7,10,13-15,18-20H,8-9,11-12,29H2,1H3,(H,31,34,35)
• InChIKey: HCLQDQDLJOWQRF-UHFFFAOYSA-N
• XLogP: 12.66
• TPSA: 644.19 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 40
• Rotatable Bonds: 21
• Heavy Atoms: 164
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2268.55
LogP ≤ 5	12.66
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	40

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CC(=O)c1c(C2CC3CCC(C2)N3C(=O)c2nn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.COc1ccc(-c2ccc(-c3cnn4c(N)c(S(C)(=O)=O)c(C5CC6CCC(C5)N6C(=O)CO)nc34)cn2)cc1F.CS(=O)(=O)c1c(C2CC3CCC(C2)N3C(=O)c2cn[nH]n2)nc2c(-c3ccc(-c4ccccc4)nc3)cnn2c1N.Cc1nc(C(=O)N2C3CCC2CC(c2nc4c(-c5ccc(-c6ccccc6)nc5)cnn4c(N)c2S(C)(=O)=O)C3)n[nH]1.

What is the InChIKey of 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?

The InChIKey is HCLQDQDLJOWQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N9O3S.C28H29FN6O5S.C28H26N10O2.C28H27N9O3S/c1-16-33-27(36-35-16)29(39)37-20-9-10-21(37)13-19(12-20)24-25(42(2,40)41)26(30)38-28(34-24)22(15-32-38)18-8-11-23(31-14-18)17-6-4-3-5-7-17;1-40-23-8-4-15(11-21(23)29)22-7-3-16(12-31-22)20-13-32-35-27(30)26(41(2,38)39)25(33-28(20)35)17-9-18-5-6-19(10-17)34(18)24(37)14-36;1-15(39)23-24(18-11-19-8-9-20(12-18)37(19)28(40)26-33-35-36-34-26)32-27-21(14-31-38(27)25(23)29)17-7-10-22(30-13-17)16-5-3-2-4-6-16;1-41(39,40)25-24(18-11-19-8-9-20(12-18)36(19)28(38)23-15-31-35-34-23)33-27-21(14-32-37(27)26(25)29)17-7-10-22(30-13-17)16-5-3-2-4-6-16/h3-8,11,14-15,19-21H,9-10,12-13,30H2,1-2H3,(H,33,35,36);3-4,7-8,11-13,17-19,36H,5-6,9-10,14,30H2,1-2H3;2-7,10,13-14,18-20H,8-9,11-12,29H2,1H3,(H,33,34,35,36);2-7,10,13-15,18-20H,8-9,11-12,29H2,1H3,(H,31,34,35).

What are the key properties of 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?

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 has a molecular weight of 2268.55 g/mol, XLogP of 12.66, 21 rotatable bonds, 8 hydrogen bond donors, and 40 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 158437957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).