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

C31H34F4N6O2 — CID 138542231

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

N-[4-fluoro-5-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138542231) has the molecular formula C31H34F4N6O2 and a molecular weight of 598.65 g/mol. Its IUPAC name is N-[4-fluoro-5-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-fluoro-5-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 138542231
• Molecular Formula: C31H34F4N6O2
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.27
• IUPAC Name: N-[4-fluoro-5-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CC1CN(c2cc(F)c(C3=CCN(Cc4cccnc4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
• InChI: InChI=1S/C31H34F4N6O2/c1-19-16-41(17-20(2)39(19)3)28-13-26(32)23(22-6-9-40(10-7-22)18-21-5-4-8-36-14-21)11-27(28)38-30(43)24-15-37-29(42)12-25(24)31(33,34)35/h4-6,8,11-15,19-20H,7,9-10,16-18H2,1-3H3,(H,37,42)(H,38,43)
• InChIKey: COJYXRGJZGWOKB-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 84.57 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-[4-fluoro-5-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138542231) is N-[4-fluoro-5-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[4-fluoro-5-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(C3=CCN(Cc4cccnc4)CC3)cc2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C.

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

The InChIKey is COJYXRGJZGWOKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34F4N6O2/c1-19-16-41(17-20(2)39(19)3)28-13-26(32)23(22-6-9-40(10-7-22)18-21-5-4-8-36-14-21)11-27(28)38-30(43)24-15-37-29(42)12-25(24)31(33,34)35/h4-6,8,11-15,19-20H,7,9-10,16-18H2,1-3H3,(H,37,42)(H,38,43).

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

N-[4-fluoro-5-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 598.65 g/mol, XLogP of 5.00, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-fluoro-5-[1-(pyridin-3-ylmethyl)-3,6-dihydro-2H-pyridin-4-yl]-2-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138542231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).