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

C31H27F4N5O3 — CID 155424551

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

N-[(4S,5S)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424551) has the molecular formula C31H27F4N5O3 and a molecular weight of 593.58 g/mol. Its IUPAC name is N-[(4S,5S)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155424551
• Molecular Formula: C31H27F4N5O3
• Molecular Weight: 593.58 g/mol
• Exact Mass: 593.21
• IUPAC Name: N-[(4S,5S)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-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](c2ccc(F)cc2)c2c(CNC(C)=O)nn(-c3ccccc3)c21
• InChI: InChI=1S/C31H27F4N5O3/c1-3-39-29-26(24(17-36-18(2)41)38-40(29)23-10-5-4-6-11-23)25(19-12-14-22(32)15-13-19)27(30(39)43)37-28(42)20-8-7-9-21(16-20)31(33,34)35/h4-16,25,27H,3,17H2,1-2H3,(H,36,41)(H,37,42)/t25-,27-/m0/s1
• InChIKey: COCVXNWYIMLSMD-BDYUSTAISA-N
• XLogP: 4.96
• TPSA: 96.33 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.58
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(4S,5S)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[(4S,5S)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424551) is N-[(4S,5S)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-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)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S,5S)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-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](c2ccc(F)cc2)c2c(CNC(C)=O)nn(-c3ccccc3)c21.

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

The InChIKey is COCVXNWYIMLSMD-BDYUSTAISA-N. The full InChI is InChI=1S/C31H27F4N5O3/c1-3-39-29-26(24(17-36-18(2)41)38-40(29)23-10-5-4-6-11-23)25(19-12-14-22(32)15-13-19)27(30(39)43)37-28(42)20-8-7-9-21(16-20)31(33,34)35/h4-16,25,27H,3,17H2,1-2H3,(H,36,41)(H,37,42)/t25-,27-/m0/s1.

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

N-[(4S,5S)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 593.58 g/mol, XLogP of 4.96, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-3-(acetamidomethyl)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).