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

C24H25F3N6O4S — CID 175755712

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

2-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxypyridine-3-carboxamide (PubChem CID 175755712) has the molecular formula C24H25F3N6O4S and a molecular weight of 550.56 g/mol. Its IUPAC name is 2-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxypyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxypyridine-3-carboxamide
• PubChem CID: 175755712
• Molecular Formula: C24H25F3N6O4S
• Molecular Weight: 550.56 g/mol
• Exact Mass: 550.16
• IUPAC Name: 2-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxypyridine-3-carboxamide
• SMILES: CCONC(=O)c1ccc(Nc2ncc(F)cc2F)nc1Nc1cc(F)c(C2CC2)cc1N(C)S(C)(=O)=O
• InChI: InChI=1S/C24H25F3N6O4S/c1-4-37-32-24(34)15-7-8-21(31-23-18(27)9-14(25)12-28-23)30-22(15)29-19-11-17(26)16(13-5-6-13)10-20(19)33(2)38(3,35)36/h7-13H,4-6H2,1-3H3,(H,32,34)(H2,28,29,30,31)
• InChIKey: MSYFQFIBQIRABY-UHFFFAOYSA-N
• XLogP: 4.34
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.56
LogP ≤ 5	4.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxypyridine-3-carboxamide (CID 175755712) is 2-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxypyridine-3-carboxamide.

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

The canonical SMILES for 2-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxypyridine-3-carboxamide is CCONC(=O)c1ccc(Nc2ncc(F)cc2F)nc1Nc1cc(F)c(C2CC2)cc1N(C)S(C)(=O)=O.

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

The InChIKey is MSYFQFIBQIRABY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3N6O4S/c1-4-37-32-24(34)15-7-8-21(31-23-18(27)9-14(25)12-28-23)30-22(15)29-19-11-17(26)16(13-5-6-13)10-20(19)33(2)38(3,35)36/h7-13H,4-6H2,1-3H3,(H,32,34)(H2,28,29,30,31).

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

2-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxypyridine-3-carboxamide has a molecular weight of 550.56 g/mol, XLogP of 4.34, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-cyclopropyl-5-fluoro-2-[methyl(methylsulfonyl)amino]anilino]-6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxypyridine-3-carboxamide is sourced from PubChem (CID 175755712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).