N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C29H34F4N8O2 — CID 138551544

About N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 138551544) has the molecular formula C29H34F4N8O2 and a molecular weight of 602.64 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 138551544
• Molecular Formula: C29H34F4N8O2
• Molecular Weight: 602.64 g/mol
• Exact Mass: 602.27
• IUPAC Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C)CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C29H34F4N8O2/c1-18-16-41(10-7-38(18)3)25-13-23(30)20(19-14-34-28(35-15-19)40-8-5-37(2)6-9-40)11-24(25)36-27(43)21-17-39(4)26(42)12-22(21)29(31,32)33/h11-15,17-18H,5-10,16H2,1-4H3,(H,36,43)/t18-/m0/s1
• InChIKey: DQTHXSJKHKMLNF-SFHVURJKSA-N
• XLogP: 3.14
• TPSA: 89.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.64
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 138551544) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCN(C)CC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CCN1C.

What is the InChIKey of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is DQTHXSJKHKMLNF-SFHVURJKSA-N. The full InChI is InChI=1S/C29H34F4N8O2/c1-18-16-41(10-7-38(18)3)25-13-23(30)20(19-14-34-28(35-15-19)40-8-5-37(2)6-9-40)11-24(25)36-27(43)21-17-39(4)26(42)12-22(21)29(31,32)33/h11-15,17-18H,5-10,16H2,1-4H3,(H,36,43)/t18-/m0/s1.

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 602.64 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138551544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).