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

C29H31F4N5O3 — CID 163199848

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

N-[5-[2-fluoro-5-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 163199848) has the molecular formula C29H31F4N5O3 and a molecular weight of 573.59 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-fluoro-5-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 163199848
• Molecular Formula: C29H31F4N5O3
• Molecular Weight: 573.59 g/mol
• Exact Mass: 573.24
• IUPAC Name: N-[5-[2-fluoro-5-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: CN1CCN(c2ccc(-c3cc(CN(C)C4COC4)ccc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
• InChI: InChI=1S/C29H31F4N5O3/c1-36-7-9-38(10-8-36)26-6-4-19(21-11-18(3-5-24(21)30)15-37(2)20-16-41-17-20)12-25(26)35-28(40)22-14-34-27(39)13-23(22)29(31,32)33/h3-6,11-14,20,22H,7-10,15-17H2,1-2H3,(H,35,40)
• InChIKey: UZMKAMYVQVWVEK-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	573.59
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[5-[2-fluoro-5-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 163199848) is N-[5-[2-fluoro-5-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[5-[2-fluoro-5-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cc(CN(C)C4COC4)ccc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1.

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

The InChIKey is UZMKAMYVQVWVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F4N5O3/c1-36-7-9-38(10-8-36)26-6-4-19(21-11-18(3-5-24(21)30)15-37(2)20-16-41-17-20)12-25(26)35-28(40)22-14-34-27(39)13-23(22)29(31,32)33/h3-6,11-14,20,22H,7-10,15-17H2,1-2H3,(H,35,40).

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

N-[5-[2-fluoro-5-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 573.59 g/mol, XLogP of 3.73, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-fluoro-5-[[methyl(oxetan-3-yl)amino]methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 163199848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).