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

C33H32F4N6O2 — CID 155424592

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

N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(piperazin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424592) has the molecular formula C33H32F4N6O2 and a molecular weight of 620.65 g/mol. Its IUPAC name is N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(piperazin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(piperazin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155424592
• Molecular Formula: C33H32F4N6O2
• Molecular Weight: 620.65 g/mol
• Exact Mass: 620.25
• IUPAC Name: N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(piperazin-1-ylmethyl)-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(CN3CCNCC3)nn(-c3ccccc3)c21
• InChI: InChI=1S/C33H32F4N6O2/c1-2-42-31-28(26(20-41-17-15-38-16-18-41)40-43(31)25-9-4-3-5-10-25)27(21-11-13-24(34)14-12-21)29(32(42)45)39-30(44)22-7-6-8-23(19-22)33(35,36)37/h3-14,19,27,29,38H,2,15-18,20H2,1H3,(H,39,44)/t27-,29-/m0/s1
• InChIKey: YOCXJFALMUMPKA-YTMVLYRLSA-N
• XLogP: 4.73
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	620.65
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(piperazin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424592) is N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(piperazin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(piperazin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(piperazin-1-ylmethyl)-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(CN3CCNCC3)nn(-c3ccccc3)c21.

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

The InChIKey is YOCXJFALMUMPKA-YTMVLYRLSA-N. The full InChI is InChI=1S/C33H32F4N6O2/c1-2-42-31-28(26(20-41-17-15-38-16-18-41)40-43(31)25-9-4-3-5-10-25)27(21-11-13-24(34)14-12-21)29(32(42)45)39-30(44)22-7-6-8-23(19-22)33(35,36)37/h3-14,19,27,29,38H,2,15-18,20H2,1H3,(H,39,44)/t27-,29-/m0/s1.

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

N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(piperazin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 620.65 g/mol, XLogP of 4.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-6-oxo-1-phenyl-3-(piperazin-1-ylmethyl)-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).