N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C31H33F6N5O2 — CID 137376423

About N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 137376423) has the molecular formula C31H33F6N5O2 and a molecular weight of 621.63 g/mol. Its IUPAC name is N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 137376423
• Molecular Formula: C31H33F6N5O2
• Molecular Weight: 621.63 g/mol
• Exact Mass: 621.25
• IUPAC Name: N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CN1CCN(c2ccc(-c3cc(CNC4CCC(F)(F)CC4)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C31H33F6N5O2/c1-41-10-12-42(13-11-41)27-5-3-20(15-26(27)40-29(44)23-18-39-28(43)16-24(23)31(35,36)37)22-14-19(2-4-25(22)32)17-38-21-6-8-30(33,34)9-7-21/h2-5,14-16,18,21,38H,6-13,17H2,1H3,(H,39,43)(H,40,44)
• InChIKey: SUKAIFXEIYXZHH-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 80.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.63
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 137376423) is N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cc(CNC4CCC(F)(F)CC4)ccc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is SUKAIFXEIYXZHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33F6N5O2/c1-41-10-12-42(13-11-41)27-5-3-20(15-26(27)40-29(44)23-18-39-28(43)16-24(23)31(35,36)37)22-14-19(2-4-25(22)32)17-38-21-6-8-30(33,34)9-7-21/h2-5,14-16,18,21,38H,6-13,17H2,1H3,(H,39,43)(H,40,44).

What are the key properties of N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 621.63 g/mol, XLogP of 5.87, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[5-[[(4,4-difluorocyclohexyl)amino]methyl]-2-fluorophenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 137376423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).