N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

C23H24F3N5O3S — CID 57405425

About N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide

N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (PubChem CID 57405425) has the molecular formula C23H24F3N5O3S and a molecular weight of 507.54 g/mol. Its IUPAC name is N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
• PubChem CID: 57405425
• Molecular Formula: C23H24F3N5O3S
• Molecular Weight: 507.54 g/mol
• Exact Mass: 507.16
• IUPAC Name: N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide
• SMILES: CCC[C@H](NC(=O)N1CCCc2c1cnn2-c1c(F)cc(F)cc1F)c1ccnc(S(C)(=O)=O)c1
• InChI: InChI=1S/C23H24F3N5O3S/c1-3-5-18(14-7-8-27-21(10-14)35(2,33)34)29-23(32)30-9-4-6-19-20(30)13-28-31(19)22-16(25)11-15(24)12-17(22)26/h7-8,10-13,18H,3-6,9H2,1-2H3,(H,29,32)/t18-/m0/s1
• InChIKey: GTJOXUPGRXMFEQ-SFHVURJKSA-N
• XLogP: 4.09
• TPSA: 97.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.54
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?

The IUPAC name of N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide (CID 57405425) is N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide.

What is the SMILES notation for N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?

The canonical SMILES for N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is CCC[C@H](NC(=O)N1CCCc2c1cnn2-c1c(F)cc(F)cc1F)c1ccnc(S(C)(=O)=O)c1.

What is the InChIKey of N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?

The InChIKey is GTJOXUPGRXMFEQ-SFHVURJKSA-N. The full InChI is InChI=1S/C23H24F3N5O3S/c1-3-5-18(14-7-8-27-21(10-14)35(2,33)34)29-23(32)30-9-4-6-19-20(30)13-28-31(19)22-16(25)11-15(24)12-17(22)26/h7-8,10-13,18H,3-6,9H2,1-2H3,(H,29,32)/t18-/m0/s1.

What are the key properties of N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide?

N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide has a molecular weight of 507.54 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1S)-1-(2-methylsulfonyl-4-pyridinyl)butyl]-1-(2,4,6-trifluorophenyl)-6,7-dihydro-5H-pyrazolo[4,5-b]pyridine-4-carboxamide is sourced from PubChem (CID 57405425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).