N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C29H33F4N7O3 — CID 138542323

About N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138542323) has the molecular formula C29H33F4N7O3 and a molecular weight of 603.62 g/mol. Its IUPAC name is N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 138542323
• Molecular Formula: C29H33F4N7O3
• Molecular Weight: 603.62 g/mol
• Exact Mass: 603.26
• IUPAC Name: N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CC1CN(c2nccc(-c3cc(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c(N4CCN(C)C(C)C4)cc3F)n2)CC(C)O1
• InChI: InChI=1S/C29H33F4N7O3/c1-16-13-39(8-7-38(16)4)25-11-22(30)19(23-5-6-34-28(37-23)40-14-17(2)43-18(3)15-40)9-24(25)36-27(42)20-12-35-26(41)10-21(20)29(31,32)33/h5-6,9-12,16-18H,7-8,13-15H2,1-4H3,(H,35,41)(H,36,42)
• InChIKey: ZKOKDFBSLUXKBT-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 106.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.62
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138542323) is N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2nccc(-c3cc(NC(=O)c4c[nH]c(=O)cc4C(F)(F)F)c(N4CCN(C)C(C)C4)cc3F)n2)CC(C)O1.

What is the InChIKey of N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is ZKOKDFBSLUXKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33F4N7O3/c1-16-13-39(8-7-38(16)4)25-11-22(30)19(23-5-6-34-28(37-23)40-14-17(2)43-18(3)15-40)9-24(25)36-27(42)20-12-35-26(41)10-21(20)29(31,32)33/h5-6,9-12,16-18H,7-8,13-15H2,1-4H3,(H,35,41)(H,36,42).

What are the key properties of N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 603.62 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-[2-(2,6-dimethylmorpholin-4-yl)pyrimidin-4-yl]-2-(3,4-dimethylpiperazin-1-yl)-4-fluorophenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138542323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).