N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

C31H35F4N5O2 — CID 138541686

About N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide

N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 138541686) has the molecular formula C31H35F4N5O2 and a molecular weight of 585.65 g/mol. Its IUPAC name is N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 138541686
• Molecular Formula: C31H35F4N5O2
• Molecular Weight: 585.65 g/mol
• Exact Mass: 585.27
• IUPAC Name: N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCCC4)cc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C31H35F4N5O2/c1-19-16-40(17-20(2)38(19)4)28-15-26(32)23(21-7-9-22(10-8-21)39-11-5-6-12-39)13-27(28)36-30(42)24-18-37(3)29(41)14-25(24)31(33,34)35/h7-10,13-15,18-20H,5-6,11-12,16-17H2,1-4H3,(H,36,42)/t19-,20+
• InChIKey: ZCDKHBWFAXURNQ-BGYRXZFFSA-N
• XLogP: 5.59
• TPSA: 60.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.65
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 138541686) is N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCCC4)cc3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)(F)F)C[C@H](C)N1C.

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

The InChIKey is ZCDKHBWFAXURNQ-BGYRXZFFSA-N. The full InChI is InChI=1S/C31H35F4N5O2/c1-19-16-40(17-20(2)38(19)4)28-15-26(32)23(21-7-9-22(10-8-21)39-11-5-6-12-39)13-27(28)36-30(42)24-18-37(3)29(41)14-25(24)31(33,34)35/h7-10,13-15,18-20H,5-6,11-12,16-17H2,1-4H3,(H,36,42)/t19-,20+.

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

N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 585.65 g/mol, XLogP of 5.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 138541686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).