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

C30H33F4N5O3 — CID 164607844

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

N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607844) has the molecular formula C30H33F4N5O3 and a molecular weight of 587.62 g/mol. Its IUPAC name is N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 164607844
• Molecular Formula: C30H33F4N5O3
• Molecular Weight: 587.62 g/mol
• Exact Mass: 587.25
• IUPAC Name: N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: CC1CN(c2cc(F)c(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CCN1C
• InChI: InChI=1S/C30H33F4N5O3/c1-19-17-39(7-6-37(19)2)27-15-25(31)22(21-5-3-4-20(12-21)18-38-8-10-42-11-9-38)13-26(27)36-29(41)23-16-35-28(40)14-24(23)30(32,33)34/h3-5,12-16,19,23H,6-11,17-18H2,1-2H3,(H,36,41)
• InChIKey: RAJWNVDQBGQXCB-UHFFFAOYSA-N
• XLogP: 4.12
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.62
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607844) is N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(-c3cccc(CN4CCOCC4)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CCN1C.

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

The InChIKey is RAJWNVDQBGQXCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33F4N5O3/c1-19-17-39(7-6-37(19)2)27-15-25(31)22(21-5-3-4-20(12-21)18-38-8-10-42-11-9-38)13-26(27)36-29(41)23-16-35-28(40)14-24(23)30(32,33)34/h3-5,12-16,19,23H,6-11,17-18H2,1-2H3,(H,36,41).

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

N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 587.62 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethylpiperazin-1-yl)-4-fluoro-5-[3-(morpholin-4-ylmethyl)phenyl]phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).