4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide

C29H35F3N6O3S — CID 138541744

About 4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide

4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 138541744) has the molecular formula C29H35F3N6O3S and a molecular weight of 604.70 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
• PubChem CID: 138541744
• Molecular Formula: C29H35F3N6O3S
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.24
• IUPAC Name: 4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
• SMILES: C[C@@H]1CN(c2cc(F)c(-c3csc(CN4CCOCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C
• InChI: InChI=1S/C29H35F3N6O3S/c1-17-12-38(13-18(2)36(17)4)25-11-22(30)20(24-16-42-26(33-24)15-37-5-7-41-8-6-37)9-23(25)34-29(40)21-14-35(3)27(39)10-19(21)28(31)32/h9-11,14,16-18,28H,5-8,12-13,15H2,1-4H3,(H,34,40)/t17-,18+
• InChIKey: IRJSMHYFJVNAGT-HDICACEKSA-N
• XLogP: 4.20
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?

The IUPAC name of 4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 138541744) is 4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide.

What is the SMILES notation for 4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?

The canonical SMILES for 4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is C[C@@H]1CN(c2cc(F)c(-c3csc(CN4CCOCC4)n3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)C[C@H](C)N1C.

What is the InChIKey of 4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?

The InChIKey is IRJSMHYFJVNAGT-HDICACEKSA-N. The full InChI is InChI=1S/C29H35F3N6O3S/c1-17-12-38(13-18(2)36(17)4)25-11-22(30)20(24-16-42-26(33-24)15-37-5-7-41-8-6-37)9-23(25)34-29(40)21-14-35(3)27(39)10-19(21)28(31)32/h9-11,14,16-18,28H,5-8,12-13,15H2,1-4H3,(H,34,40)/t17-,18+.

What are the key properties of 4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide?

4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 604.70 g/mol, XLogP of 4.20, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-N-[4-fluoro-5-[2-(morpholin-4-ylmethyl)-1,3-thiazol-4-yl]-2-[(3R,5S)-3,4,5-trimethylpiperazin-1-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 138541744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).