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

C30H33F4N5O3 — CID 163199844

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

N-[5-[2-fluoro-5-[(oxan-4-ylamino)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 163199844) has the molecular formula C30H33F4N5O3 and a molecular weight of 587.62 g/mol. Its IUPAC name is N-[5-[2-fluoro-5-[(oxan-4-ylamino)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-[(oxan-4-ylamino)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 163199844
• Molecular Formula: C30H33F4N5O3
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.25
• IUPAC Name: N-[5-[2-fluoro-5-[(oxan-4-ylamino)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: CN1CCN(c2ccc(-c3cc(CNC4CCOCC4)ccc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1
• InChI: InChI=1S/C30H33F4N5O3/c1-38-8-10-39(11-9-38)27-5-3-20(22-14-19(2-4-25(22)31)17-35-21-6-12-42-13-7-21)15-26(27)37-29(41)23-18-36-28(40)16-24(23)30(32,33)34/h2-5,14-16,18,21,23,35H,6-13,17H2,1H3,(H,37,41)
• InChIKey: WIOHIDGQKMBKKU-UHFFFAOYSA-N
• XLogP: 4.17
• TPSA: 86.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-fluoro-5-[(oxan-4-ylamino)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-[(oxan-4-ylamino)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 163199844) is N-[5-[2-fluoro-5-[(oxan-4-ylamino)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-[(oxan-4-ylamino)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-[(oxan-4-ylamino)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CN1CCN(c2ccc(-c3cc(CNC4CCOCC4)ccc3F)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CC1.

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

The InChIKey is WIOHIDGQKMBKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N5O3/c1-38-8-10-39(11-9-38)27-5-3-20(22-14-19(2-4-25(22)31)17-35-21-6-12-42-13-7-21)15-26(27)37-29(41)23-18-36-28(40)16-24(23)30(32,33)34/h2-5,14-16,18,21,23,35H,6-13,17H2,1H3,(H,37,41).

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

N-[5-[2-fluoro-5-[(oxan-4-ylamino)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-fluoro-5-[(oxan-4-ylamino)methyl]phenyl]-2-(4-methylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 163199844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).