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

C28H32F4N8O2 — CID 138551480

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 138551480) has the molecular formula C28H32F4N8O2 and a molecular weight of 588.61 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-piperazin-1-ylpyrimidin-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-piperazin-1-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 138551480
• Molecular Formula: C28H32F4N8O2
• Molecular Weight: 588.61 g/mol
• Exact Mass: 588.26
• IUPAC Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCNCC4)nc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)CCN1C
• InChI: InChI=1S/C28H32F4N8O2/c1-17-15-40(9-8-37(17)2)24-12-22(29)19(18-13-34-27(35-14-18)39-6-4-33-5-7-39)10-23(24)36-26(42)20-16-38(3)25(41)11-21(20)28(30,31)32/h10-14,16-17,33H,4-9,15H2,1-3H3,(H,36,42)/t17-/m0/s1
• InChIKey: HNFLATTUKOKKPM-KRWDZBQOSA-N
• XLogP: 2.80
• TPSA: 98.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.61
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	2
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-piperazin-1-ylpyrimidin-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-piperazin-1-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 138551480) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-piperazin-1-ylpyrimidin-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-piperazin-1-ylpyrimidin-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-piperazin-1-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cnc(N4CCNCC4)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-piperazin-1-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide?

The InChIKey is HNFLATTUKOKKPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H32F4N8O2/c1-17-15-40(9-8-37(17)2)24-12-22(29)19(18-13-34-27(35-14-18)39-6-4-33-5-7-39)10-23(24)36-26(42)20-16-38(3)25(41)11-21(20)28(30,31)32/h10-14,16-17,33H,4-9,15H2,1-3H3,(H,36,42)/t17-/m0/s1.

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(2-piperazin-1-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 588.61 g/mol, XLogP of 2.80, 5 rotatable bonds, 2 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-piperazin-1-ylpyrimidin-5-yl)phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138551480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).