6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide

C24H27F3N6O4S — CID 163387748

About 6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide

6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide (PubChem CID 163387748) has the molecular formula C24H27F3N6O4S and a molecular weight of 552.58 g/mol. Its IUPAC name is 6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide
• PubChem CID: 163387748
• Molecular Formula: C24H27F3N6O4S
• Molecular Weight: 552.58 g/mol
• Exact Mass: 552.18
• IUPAC Name: 6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide
• SMILES: CCONC(=O)c1cnc(Nc2ncc(F)cc2F)cc1Nc1cc(F)c(C(C)C)cc1N(C)S(C)(=O)=O
• InChI: InChI=1S/C24H27F3N6O4S/c1-6-37-32-24(34)16-12-28-22(31-23-18(27)7-14(25)11-29-23)10-19(16)30-20-9-17(26)15(13(2)3)8-21(20)33(4)38(5,35)36/h7-13H,6H2,1-5H3,(H,32,34)(H2,28,29,30,31)
• InChIKey: BJBJDCQYGHTWFQ-UHFFFAOYSA-N
• XLogP: 4.58
• 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	552.58
LogP ≤ 5	4.58
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 6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide?

The IUPAC name of 6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide (CID 163387748) is 6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide?

The canonical SMILES for 6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide is CCONC(=O)c1cnc(Nc2ncc(F)cc2F)cc1Nc1cc(F)c(C(C)C)cc1N(C)S(C)(=O)=O.

What is the InChIKey of 6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide?

The InChIKey is BJBJDCQYGHTWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F3N6O4S/c1-6-37-32-24(34)16-12-28-22(31-23-18(27)7-14(25)11-29-23)10-19(16)30-20-9-17(26)15(13(2)3)8-21(20)33(4)38(5,35)36/h7-13H,6H2,1-5H3,(H,32,34)(H2,28,29,30,31).

What are the key properties of 6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide?

6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide has a molecular weight of 552.58 g/mol, XLogP of 4.58, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(3,5-difluoro-2-pyridinyl)amino]-N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]pyridine-3-carboxamide is sourced from PubChem (CID 163387748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).