N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

C29H32F4N6O2 — CID 164607815

About N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide

N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607815) has the molecular formula C29H32F4N6O2 and a molecular weight of 572.61 g/mol. Its IUPAC name is N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 164607815
• Molecular Formula: C29H32F4N6O2
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.25
• IUPAC Name: N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: CN1CCN(c2cc(F)c(-c3ccc(NC4CCCCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
• InChI: InChI=1S/C29H32F4N6O2/c1-38-9-11-39(12-10-38)25-15-23(30)20(18-7-8-26(34-16-18)36-19-5-3-2-4-6-19)13-24(25)37-28(41)21-17-35-27(40)14-22(21)29(31,32)33/h7-8,13-17,19,21H,2-6,9-12H2,1H3,(H,34,36)(H,37,41)
• InChIKey: WLDIXLVLHZWYEN-UHFFFAOYSA-N
• XLogP: 5.04
• TPSA: 89.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607815) is N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CN1CCN(c2cc(F)c(-c3ccc(NC4CCCCC4)nc3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1.

What is the InChIKey of N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

The InChIKey is WLDIXLVLHZWYEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32F4N6O2/c1-38-9-11-39(12-10-38)25-15-23(30)20(18-7-8-26(34-16-18)36-19-5-3-2-4-6-19)13-24(25)37-28(41)21-17-35-27(40)14-22(21)29(31,32)33/h7-8,13-17,19,21H,2-6,9-12H2,1H3,(H,34,36)(H,37,41).

What are the key properties of N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide?

N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 572.61 g/mol, XLogP of 5.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[6-(cyclohexylamino)-3-pyridinyl]-4-fluoro-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).