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

C29H31F4N5O3 — CID 138558089

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

N-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138558089) has the molecular formula C29H31F4N5O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 138558089
• Molecular Formula: C29H31F4N5O3
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.24
• IUPAC Name: N-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CN1CCN(c2ccc(-c3ccc(CN4CCOCC4)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1
• InChI: InChI=1S/C29H31F4N5O3/c1-36-6-8-38(9-7-36)26-5-3-20(21-4-2-19(14-24(21)30)18-37-10-12-41-13-11-37)15-25(26)35-28(40)22-17-34-27(39)16-23(22)29(31,32)33/h2-5,14-17H,6-13,18H2,1H3,(H,34,39)(H,35,40)
• InChIKey: RZMHVRYMGMZVQU-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 80.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138558089) is N-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3ccc(CN4CCOCC4)cc3F)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC1.

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

The InChIKey is RZMHVRYMGMZVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O3/c1-36-6-8-38(9-7-36)26-5-3-20(21-4-2-19(14-24(21)30)18-37-10-12-41-13-11-37)15-25(26)35-28(40)22-17-34-27(39)16-23(22)29(31,32)33/h2-5,14-17H,6-13,18H2,1H3,(H,34,39)(H,35,40).

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

N-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 573.59 g/mol, XLogP of 4.04, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-fluoro-4-(morpholin-4-ylmethyl)phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138558089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).