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

C28H31F4N7O3 — CID 138541740

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

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(2,2,3-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138541740) has the molecular formula C28H31F4N7O3 and a molecular weight of 589.59 g/mol. Its IUPAC name is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(2,2,3-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(2,2,3-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 138541740
• Molecular Formula: C28H31F4N7O3
• Molecular Weight: 589.59 g/mol
• Exact Mass: 589.24
• IUPAC Name: N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(2,2,3-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CC1NCCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1(C)C
• InChI: InChI=1S/C28H31F4N7O3/c1-16-27(2,3)39(5-4-33-16)23-12-21(29)18(17-13-35-26(36-14-17)38-6-8-42-9-7-38)10-22(23)37-25(41)19-15-34-24(40)11-20(19)28(30,31)32/h10-16,33H,4-9H2,1-3H3,(H,34,40)(H,37,41)
• InChIKey: IIGBKRLUEOOCPB-UHFFFAOYSA-N
• XLogP: 3.66
• TPSA: 115.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.59
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(2,2,3-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138541740) is N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(2,2,3-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(2,2,3-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1NCCN(c2cc(F)c(-c3cnc(N4CCOCC4)nc3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)C1(C)C.

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

The InChIKey is IIGBKRLUEOOCPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F4N7O3/c1-16-27(2,3)39(5-4-33-16)23-12-21(29)18(17-13-35-26(36-14-17)38-6-8-42-9-7-38)10-22(23)37-25(41)19-15-34-24(40)11-20(19)28(30,31)32/h10-16,33H,4-9H2,1-3H3,(H,34,40)(H,37,41).

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

N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(2,2,3-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 589.59 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-(2-morpholin-4-ylpyrimidin-5-yl)-2-(2,2,3-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138541740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).