(6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide

C30H25F3N6O5S — CID 155115972

About (6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide

(6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide (PubChem CID 155115972) has the molecular formula C30H25F3N6O5S and a molecular weight of 638.63 g/mol. Its IUPAC name is (6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide
• PubChem CID: 155115972
• Molecular Formula: C30H25F3N6O5S
• Molecular Weight: 638.63 g/mol
• Exact Mass: 638.16
• IUPAC Name: (6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide
• SMILES: N#Cc1ccc(-n2nc3c(c2C(=O)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCc2cccc(OCC(F)(F)F)c2)C3)nc1
• InChI: InChI=1S/C30H25F3N6O5S/c31-30(32,33)18-44-23-8-4-7-19(13-23)9-11-22-14-24-26(28(40)36-22)27(39(37-24)25-12-10-21(15-34)16-35-25)29(41)38-45(42,43)17-20-5-2-1-3-6-20/h1-8,10,12-13,16,22H,9,11,14,17-18H2,(H,36,40)(H,38,41)/t22-/m0/s1
• InChIKey: JTPIVOQOOSUCHE-QFIPXVFZSA-N
• XLogP: 3.63
• TPSA: 156.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.63
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide?

The IUPAC name of (6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide (CID 155115972) is (6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide.

What is the SMILES notation for (6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide?

The canonical SMILES for (6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide is N#Cc1ccc(-n2nc3c(c2C(=O)NS(=O)(=O)Cc2ccccc2)C(=O)N[C@@H](CCc2cccc(OCC(F)(F)F)c2)C3)nc1.

What is the InChIKey of (6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide?

The InChIKey is JTPIVOQOOSUCHE-QFIPXVFZSA-N. The full InChI is InChI=1S/C30H25F3N6O5S/c31-30(32,33)18-44-23-8-4-7-19(13-23)9-11-22-14-24-26(28(40)36-22)27(39(37-24)25-12-10-21(15-34)16-35-25)29(41)38-45(42,43)17-20-5-2-1-3-6-20/h1-8,10,12-13,16,22H,9,11,14,17-18H2,(H,36,40)(H,38,41)/t22-/m0/s1.

What are the key properties of (6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide?

(6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide has a molecular weight of 638.63 g/mol, XLogP of 3.63, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-N-benzylsulfonyl-2-(5-cyano-2-pyridinyl)-4-oxo-6-[2-[3-(2,2,2-trifluoroethoxy)phenyl]ethyl]-6,7-dihydro-5H-pyrazolo[4,3-c]pyridine-3-carboxamide is sourced from PubChem (CID 155115972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).