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

C29H30F5N5O3 — CID 164607939

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (PubChem CID 164607939) has the molecular formula C29H30F5N5O3 and a molecular weight of 591.58 g/mol. Its IUPAC name is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• PubChem CID: 164607939
• Molecular Formula: C29H30F5N5O3
• Molecular Weight: 591.58 g/mol
• Exact Mass: 591.23
• IUPAC Name: N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide
• SMILES: C[C@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)c(F)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CCN1C
• InChI: InChI=1S/C29H30F5N5O3/c1-17-16-39(6-5-37(17)2)26-14-22(30)19(18-3-4-25(23(31)11-18)38-7-9-42-10-8-38)12-24(26)36-28(41)20-15-35-27(40)13-21(20)29(32,33)34/h3-4,11-15,17,20H,5-10,16H2,1-2H3,(H,36,41)/t17-,20?/m0/s1
• InChIKey: XTBYYOADNHOEJN-DIMJTDRSSA-N
• XLogP: 4.26
• TPSA: 77.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.58
LogP ≤ 5	4.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide (CID 164607939) is N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3ccc(N4CCOCC4)c(F)c3)cc2NC(=O)C2C=NC(=O)C=C2C(F)(F)F)CCN1C.

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

The InChIKey is XTBYYOADNHOEJN-DIMJTDRSSA-N. The full InChI is InChI=1S/C29H30F5N5O3/c1-17-16-39(6-5-37(17)2)26-14-22(30)19(18-3-4-25(23(31)11-18)38-7-9-42-10-8-38)12-24(26)36-28(41)20-15-35-27(40)13-21(20)29(32,33)34/h3-4,11-15,17,20H,5-10,16H2,1-2H3,(H,36,41)/t17-,20?/m0/s1.

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

N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide has a molecular weight of 591.58 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-(3-fluoro-4-morpholin-4-ylphenyl)phenyl]-6-oxo-4-(trifluoromethyl)-3H-pyridine-3-carboxamide is sourced from PubChem (CID 164607939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).