N-[3-[1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

C32H36F5N7O3S — CID 138458846

About N-[3-[1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide

N-[3-[1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 138458846) has the molecular formula C32H36F5N7O3S and a molecular weight of 693.74 g/mol. Its IUPAC name is N-[3-[1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 138458846
• Molecular Formula: C32H36F5N7O3S
• Molecular Weight: 693.74 g/mol
• Exact Mass: 693.25
• IUPAC Name: N-[3-[1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CC1CN(c2cc(F)c(C3=CCCN(C(=O)c4csc(CN(C)C)n4)C3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C
• InChI: InChI=1S/C32H36F5N7O3S/c1-17-12-44(13-18(2)42(17)5)24-10-22(33)27(19-7-6-8-43(14-19)31(47)23-16-48-26(39-23)15-41(3)4)28(34)29(24)40-30(46)20-11-38-25(45)9-21(20)32(35,36)37/h7,9-11,16-18H,6,8,12-15H2,1-5H3,(H,38,45)(H,40,46)
• InChIKey: APLYVMAPTRJFFA-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 104.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.74
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[3-[1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of N-[3-[1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 138458846) is N-[3-[1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-[1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is CC1CN(c2cc(F)c(C3=CCCN(C(=O)c4csc(CN(C)C)n4)C3)c(F)c2NC(=O)c2c[nH]c(=O)cc2C(F)(F)F)CC(C)N1C.

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

The InChIKey is APLYVMAPTRJFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36F5N7O3S/c1-17-12-44(13-18(2)42(17)5)24-10-22(33)27(19-7-6-8-43(14-19)31(47)23-16-48-26(39-23)15-41(3)4)28(34)29(24)40-30(46)20-11-38-25(45)9-21(20)32(35,36)37/h7,9-11,16-18H,6,8,12-15H2,1-5H3,(H,38,45)(H,40,46).

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

N-[3-[1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 693.74 g/mol, XLogP of 4.90, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[1-[2-[(dimethylamino)methyl]-1,3-thiazole-4-carbonyl]-3,6-dihydro-2H-pyridin-5-yl]-2,4-difluoro-6-(3,4,5-trimethylpiperazin-1-yl)phenyl]-6-oxo-4-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 138458846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).