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

C34H34F4N6O2 — CID 155424554

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

N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (PubChem CID 155424554) has the molecular formula C34H34F4N6O2 and a molecular weight of 634.68 g/mol. Its IUPAC name is N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide
• PubChem CID: 155424554
• Molecular Formula: C34H34F4N6O2
• Molecular Weight: 634.68 g/mol
• Exact Mass: 634.27
• IUPAC Name: N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-[(4-methylpiperazin-1-yl)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](c2ccc(F)cc2)c2c(CN3CCN(C)CC3)nn(-c3ccccc3)c21
• InChI: InChI=1S/C34H34F4N6O2/c1-3-43-32-29(27(21-42-18-16-41(2)17-19-42)40-44(32)26-10-5-4-6-11-26)28(22-12-14-25(35)15-13-22)30(33(43)46)39-31(45)23-8-7-9-24(20-23)34(36,37)38/h4-15,20,28,30H,3,16-19,21H2,1-2H3,(H,39,45)/t28-,30-/m0/s1
• InChIKey: XSHVEWOYNHIJPG-JDXGNMNLSA-N
• XLogP: 5.07
• TPSA: 73.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.68
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide (CID 155424554) is N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-[(4-methylpiperazin-1-yl)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)-7-ethyl-4-(4-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-[(4-methylpiperazin-1-yl)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](c2ccc(F)cc2)c2c(CN3CCN(C)CC3)nn(-c3ccccc3)c21.

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

The InChIKey is XSHVEWOYNHIJPG-JDXGNMNLSA-N. The full InChI is InChI=1S/C34H34F4N6O2/c1-3-43-32-29(27(21-42-18-16-41(2)17-19-42)40-44(32)26-10-5-4-6-11-26)28(22-12-14-25(35)15-13-22)30(33(43)46)39-31(45)23-8-7-9-24(20-23)34(36,37)38/h4-15,20,28,30H,3,16-19,21H2,1-2H3,(H,39,45)/t28-,30-/m0/s1.

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

N-[(4S,5S)-7-ethyl-4-(4-fluorophenyl)-3-[(4-methylpiperazin-1-yl)methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide has a molecular weight of 634.68 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 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)-3-[(4-methylpiperazin-1-yl)methyl]-6-oxo-1-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-5-yl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 155424554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).