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

C30H33F4N5O2 — CID 175728702

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

1-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (PubChem CID 175728702) has the molecular formula C30H33F4N5O2 and a molecular weight of 571.62 g/mol. Its IUPAC name is 1-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• PubChem CID: 175728702
• Molecular Formula: C30H33F4N5O2
• Molecular Weight: 571.62 g/mol
• Exact Mass: 571.26
• IUPAC Name: 1-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCCC4)cc3)cc2-n2cc(C(N)=O)c(C(F)(F)F)cc2=O)C[C@H](C)N1C
• InChI: InChI=1S/C30H33F4N5O2/c1-18-15-38(16-19(2)36(18)3)26-14-25(31)22(20-6-8-21(9-7-20)37-10-4-5-11-37)12-27(26)39-17-23(29(35)41)24(13-28(39)40)30(32,33)34/h6-9,12-14,17-19H,4-5,10-11,15-16H2,1-3H3,(H2,35,41)/t18-,19+
• InChIKey: MBBIPMIXXNGJNZ-KDURUIRLSA-N
• XLogP: 4.89
• TPSA: 74.81 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.62
LogP ≤ 5	4.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide (CID 175728702) is 1-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide.

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

The canonical SMILES for 1-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3ccc(N4CCCC4)cc3)cc2-n2cc(C(N)=O)c(C(F)(F)F)cc2=O)C[C@H](C)N1C.

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

The InChIKey is MBBIPMIXXNGJNZ-KDURUIRLSA-N. The full InChI is InChI=1S/C30H33F4N5O2/c1-18-15-38(16-19(2)36(18)3)26-14-25(31)22(20-6-8-21(9-7-20)37-10-4-5-11-37)12-27(26)39-17-23(29(35)41)24(13-28(39)40)30(32,33)34/h6-9,12-14,17-19H,4-5,10-11,15-16H2,1-3H3,(H2,35,41)/t18-,19+.

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

1-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide has a molecular weight of 571.62 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-fluoro-5-(4-pyrrolidin-1-ylphenyl)-2-[(3S,5R)-3,4,5-trimethylpiperazin-1-yl]phenyl]-6-oxo-4-(trifluoromethyl)pyridine-3-carboxamide is sourced from PubChem (CID 175728702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).