N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

C91H94F11N19O12S4 — CID 159589905

About N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (PubChem CID 159589905) has the molecular formula C91H94F11N19O12S4 and a molecular weight of 1983.12 g/mol. Its IUPAC name is N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
• PubChem CID: 159589905
• Molecular Formula: C91H94F11N19O12S4
• Molecular Weight: 1983.12 g/mol
• Exact Mass: 1981.60
• IUPAC Name: N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
• SMILES: CCC[C@H](NC(=O)N1CCCCc2c1cnn2-c1ccc(F)cc1)c1cncc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1c2cnn(-c3ccc(F)cc3)c2CCC1C(F)(F)F)c1cc(S(C)(=O)=O)ccc1F.CS(=O)(=O)c1cc(CNC(=O)N2CC(C(F)(F)F)Cc3c2cnn3-c2ccc(F)cc2)ccn1.CS(=O)(=O)c1cc(CNC(=O)N2CCCCc3c2cnn3-c2ccc(F)cc2)ccn1
• InChI: InChI=1S/C25H25F5N4O3S.C24H28FN5O3S.C21H19F4N5O3S.C21H22FN5O3S/c1-3-4-20(18-13-17(38(2,36)37)9-10-19(18)27)32-24(35)33-22-14-31-34(16-7-5-15(26)6-8-16)21(22)11-12-23(33)25(28,29)30;1-3-6-21(17-13-20(15-26-14-17)34(2,32)33)28-24(31)29-12-5-4-7-22-23(29)16-27-30(22)19-10-8-18(25)9-11-19;1-34(32,33)19-8-13(6-7-26-19)10-27-20(31)29-12-14(21(23,24)25)9-17-18(29)11-28-30(17)16-4-2-15(22)3-5-16;1-31(29,30)20-12-15(9-10-23-20)13-24-21(28)26-11-3-2-4-18-19(26)14-25-27(18)17-7-5-16(22)6-8-17/h5-10,13-14,20,23H,3-4,11-12H2,1-2H3,(H,32,35);8-11,13-16,21H,3-7,12H2,1-2H3,(H,28,31);2-8,11,14H,9-10,12H2,1H3,(H,27,31);5-10,12,14H,2-4,11,13H2,1H3,(H,24,28)/t20-,23?;21-;;/m00../s1
• InChIKey: MKCKDTROTFZGDX-HFPMPJTLSA-N
• XLogP: 15.82
• TPSA: 375.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 23
• Rotatable Bonds: 20
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1983.12
LogP ≤ 5	15.82
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?

The IUPAC name of N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (CID 159589905) is N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?

The canonical SMILES for N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is CCC[C@H](NC(=O)N1CCCCc2c1cnn2-c1ccc(F)cc1)c1cncc(S(C)(=O)=O)c1.CCC[C@H](NC(=O)N1c2cnn(-c3ccc(F)cc3)c2CCC1C(F)(F)F)c1cc(S(C)(=O)=O)ccc1F.CS(=O)(=O)c1cc(CNC(=O)N2CC(C(F)(F)F)Cc3c2cnn3-c2ccc(F)cc2)ccn1.CS(=O)(=O)c1cc(CNC(=O)N2CCCCc3c2cnn3-c2ccc(F)cc2)ccn1.

What is the InChIKey of N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?

The InChIKey is MKCKDTROTFZGDX-HFPMPJTLSA-N. The full InChI is InChI=1S/C25H25F5N4O3S.C24H28FN5O3S.C21H19F4N5O3S.C21H22FN5O3S/c1-3-4-20(18-13-17(38(2,36)37)9-10-19(18)27)32-24(35)33-22-14-31-34(16-7-5-15(26)6-8-16)21(22)11-12-23(33)25(28,29)30;1-3-6-21(17-13-20(15-26-14-17)34(2,32)33)28-24(31)29-12-5-4-7-22-23(29)16-27-30(22)19-10-8-18(25)9-11-19;1-34(32,33)19-8-13(6-7-26-19)10-27-20(31)29-12-14(21(23,24)25)9-17-18(29)11-28-30(17)16-4-2-15(22)3-5-16;1-31(29,30)20-12-15(9-10-23-20)13-24-21(28)26-11-3-2-4-18-19(26)14-25-27(18)17-7-5-16(22)6-8-17/h5-10,13-14,20,23H,3-4,11-12H2,1-2H3,(H,32,35);8-11,13-16,21H,3-7,12H2,1-2H3,(H,28,31);2-8,11,14H,9-10,12H2,1H3,(H,27,31);5-10,12,14H,2-4,11,13H2,1H3,(H,24,28)/t20-,23?;21-;;/m00../s1.

What are the key properties of N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?

N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide has a molecular weight of 1983.12 g/mol, XLogP of 15.82, 20 rotatable bonds, 4 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2-fluoro-5-methylsulfonylphenyl)butyl]-1-(4-fluorophenyl)-5-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide;1-(4-fluorophenyl)-N-[(1S)-1-(5-methylsulfonyl-3-pyridinyl)butyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-5,6,7,8-tetrahydropyrazolo[4,5-b]azepine-4-carboxamide;1-(4-fluorophenyl)-N-[(2-methylsulfonyl-4-pyridinyl)methyl]-6-(trifluoromethyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 159589905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).