N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C31H26ClF4N5O3 — CID 176758036

About N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176758036) has the molecular formula C31H26ClF4N5O3 and a molecular weight of 628.03 g/mol. Its IUPAC name is N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 176758036
• Molecular Formula: C31H26ClF4N5O3
• Molecular Weight: 628.03 g/mol
• Exact Mass: 627.17
• IUPAC Name: N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• SMILES: CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2cccc(NC(=O)[C@H](F)Cl)c2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C31H26ClF4N5O3/c1-3-40-29-23(17(2)39-41(29)22-13-5-4-6-14-22)24(18-9-8-12-21(16-18)37-28(43)26(32)33)25(30(40)44)38-27(42)19-10-7-11-20(15-19)31(34,35)36/h4-16,24-26H,3H2,1-2H3,(H,37,43)(H,38,42)/t24-,25+,26-/m0/s1
• InChIKey: GJJNWYLNXWBJCT-NXCFDTQHSA-N
• XLogP: 5.97
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.03
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176758036) is N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is CCN1C(=O)[C@H](NC(=O)c2cccc(C(F)(F)F)c2)[C@@H](c2cccc(NC(=O)[C@H](F)Cl)c2)c2c(C)nn(-c3ccccc3)c21.

What is the InChIKey of N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The InChIKey is GJJNWYLNXWBJCT-NXCFDTQHSA-N. The full InChI is InChI=1S/C31H26ClF4N5O3/c1-3-40-29-23(17(2)39-41(29)22-13-5-4-6-14-22)24(18-9-8-12-21(16-18)37-28(43)26(32)33)25(30(40)44)38-27(42)19-10-7-11-20(15-19)31(34,35)36/h4-16,24-26H,3H2,1-2H3,(H,37,43)(H,38,42)/t24-,25+,26-/m0/s1.

What are the key properties of N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 628.03 g/mol, XLogP of 5.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5R)-4-[3-[[(2R)-2-chloro-2-fluoroacetyl]amino]phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 176758036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).