N-[(4S,5S)-4-[3-(cyclopentene-1-carbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

C35H32F3N5O3 — CID 176758080

About N-[(4S,5S)-4-[3-(cyclopentene-1-carbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide

N-[(4S,5S)-4-[3-(cyclopentene-1-carbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 176758080) has the molecular formula C35H32F3N5O3 and a molecular weight of 627.67 g/mol. Its IUPAC name is N-[(4S,5S)-4-[3-(cyclopentene-1-carbonylamino)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,5S)-4-[3-(cyclopentene-1-carbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 176758080
• Molecular Formula: C35H32F3N5O3
• Molecular Weight: 627.67 g/mol
• Exact Mass: 627.25
• IUPAC Name: N-[(4S,5S)-4-[3-(cyclopentene-1-carbonylamino)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)C3=CCCC3)c2)c2c(C)nn(-c3ccccc3)c21
• InChI: InChI=1S/C35H32F3N5O3/c1-3-42-33-28(21(2)41-43(33)27-17-5-4-6-18-27)29(23-13-10-16-26(20-23)39-31(44)22-11-7-8-12-22)30(34(42)46)40-32(45)24-14-9-15-25(19-24)35(36,37)38/h4-6,9-11,13-20,29-30H,3,7-8,12H2,1-2H3,(H,39,44)(H,40,45)/t29-,30-/m0/s1
• InChIKey: ZIXHXIKLEFUHEK-KYJUHHDHSA-N
• XLogP: 6.55
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.67
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-4-[3-(cyclopentene-1-carbonylamino)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,5S)-4-[3-(cyclopentene-1-carbonylamino)phenyl]-7-ethyl-3-methyl-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 176758080) is N-[(4S,5S)-4-[3-(cyclopentene-1-carbonylamino)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,5S)-4-[3-(cyclopentene-1-carbonylamino)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,5S)-4-[3-(cyclopentene-1-carbonylamino)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)C3=CCCC3)c2)c2c(C)nn(-c3ccccc3)c21.

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

The InChIKey is ZIXHXIKLEFUHEK-KYJUHHDHSA-N. The full InChI is InChI=1S/C35H32F3N5O3/c1-3-42-33-28(21(2)41-43(33)27-17-5-4-6-18-27)29(23-13-10-16-26(20-23)39-31(44)22-11-7-8-12-22)30(34(42)46)40-32(45)24-14-9-15-25(19-24)35(36,37)38/h4-6,9-11,13-20,29-30H,3,7-8,12H2,1-2H3,(H,39,44)(H,40,45)/t29-,30-/m0/s1.

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

N-[(4S,5S)-4-[3-(cyclopentene-1-carbonylamino)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 627.67 g/mol, XLogP of 6.55, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-4-[3-(cyclopentene-1-carbonylamino)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 176758080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).