4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide

C23H27F3N6O5S — CID 167101512

About 4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide

4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide (PubChem CID 167101512) has the molecular formula C23H27F3N6O5S and a molecular weight of 556.57 g/mol. Its IUPAC name is 4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide
• PubChem CID: 167101512
• Molecular Formula: C23H27F3N6O5S
• Molecular Weight: 556.57 g/mol
• Exact Mass: 556.17
• IUPAC Name: 4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide
• SMILES: CCONC(=O)c1cnc(NC(=O)N2CC(F)(F)C2)cc1Nc1cc(F)c(C2CC2)cc1N(C)S(C)(=O)=O
• InChI: InChI=1S/C23H27F3N6O5S/c1-4-37-30-21(33)15-10-27-20(29-22(34)32-11-23(25,26)12-32)9-17(15)28-18-8-16(24)14(13-5-6-13)7-19(18)31(2)38(3,35)36/h7-10,13H,4-6,11-12H2,1-3H3,(H,30,33)(H2,27,28,29,34)
• InChIKey: JIZSAQTZCCTQFA-UHFFFAOYSA-N
• XLogP: 3.40
• TPSA: 132.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	556.57
LogP ≤ 5	3.40
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide?

The IUPAC name of 4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide (CID 167101512) is 4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide.

What is the SMILES notation for 4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide?

The canonical SMILES for 4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide is CCONC(=O)c1cnc(NC(=O)N2CC(F)(F)C2)cc1Nc1cc(F)c(C2CC2)cc1N(C)S(C)(=O)=O.

What is the InChIKey of 4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide?

The InChIKey is JIZSAQTZCCTQFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F3N6O5S/c1-4-37-30-21(33)15-10-27-20(29-22(34)32-11-23(25,26)12-32)9-17(15)28-18-8-16(24)14(13-5-6-13)7-19(18)31(2)38(3,35)36/h7-10,13H,4-6,11-12H2,1-3H3,(H,30,33)(H2,27,28,29,34).

What are the key properties of 4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide?

4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide has a molecular weight of 556.57 g/mol, XLogP of 3.40, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,3-difluoroazetidine-1-carbonyl)amino]-N-ethoxypyridine-3-carboxamide is sourced from PubChem (CID 167101512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).