4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide

C29H36F3N7O3 — CID 138551517

About 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide

4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (PubChem CID 138551517) has the molecular formula C29H36F3N7O3 and a molecular weight of 587.65 g/mol. Its IUPAC name is 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
• PubChem CID: 138551517
• Molecular Formula: C29H36F3N7O3
• Molecular Weight: 587.65 g/mol
• Exact Mass: 587.28
• IUPAC Name: 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide
• SMILES: C[C@H]1CN(c2cc(F)c(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)CCN1C
• InChI: InChI=1S/C29H36F3N7O3/c1-19-16-38(6-4-35(19)2)26-14-24(30)21(20-15-33-39(17-20)7-5-37-8-10-42-11-9-37)12-25(26)34-29(41)23-18-36(3)27(40)13-22(23)28(31)32/h12-15,17-19,28H,4-11,16H2,1-3H3,(H,34,41)/t19-/m0/s1
• InChIKey: RVZIRFGDVGNDSW-IBGZPJMESA-N
• XLogP: 3.05
• TPSA: 87.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.65
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide (CID 138551517) is 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide.

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

The canonical SMILES for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is C[C@H]1CN(c2cc(F)c(-c3cnn(CCN4CCOCC4)c3)cc2NC(=O)c2cn(C)c(=O)cc2C(F)F)CCN1C.

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

The InChIKey is RVZIRFGDVGNDSW-IBGZPJMESA-N. The full InChI is InChI=1S/C29H36F3N7O3/c1-19-16-38(6-4-35(19)2)26-14-24(30)21(20-15-33-39(17-20)7-5-37-8-10-42-11-9-37)12-25(26)34-29(41)23-18-36(3)27(40)13-22(23)28(31)32/h12-15,17-19,28H,4-11,16H2,1-3H3,(H,34,41)/t19-/m0/s1.

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

4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide has a molecular weight of 587.65 g/mol, XLogP of 3.05, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(difluoromethyl)-N-[2-[(3S)-3,4-dimethylpiperazin-1-yl]-4-fluoro-5-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]phenyl]-1-methyl-6-oxopyridine-3-carboxamide is sourced from PubChem (CID 138551517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).