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

C25H30F2N6O4S — CID 163387624

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

N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide (PubChem CID 163387624) has the molecular formula C25H30F2N6O4S and a molecular weight of 548.62 g/mol. Its IUPAC name is N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
• PubChem CID: 163387624
• Molecular Formula: C25H30F2N6O4S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.20
• IUPAC Name: N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide
• SMILES: CCONC(=O)c1cnc(Nc2ccc(F)nc2C)cc1Nc1cc(F)c(C(C)C)cc1N(C)S(C)(=O)=O
• InChI: InChI=1S/C25H30F2N6O4S/c1-7-37-32-25(34)17-13-28-24(31-19-8-9-23(27)29-15(19)4)12-20(17)30-21-11-18(26)16(14(2)3)10-22(21)33(5)38(6,35)36/h8-14H,7H2,1-6H3,(H,32,34)(H2,28,30,31)
• InChIKey: IBWAPDSPDOGVIT-UHFFFAOYSA-N
• XLogP: 4.75
• 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	548.62
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide (CID 163387624) is N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide.

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

The canonical SMILES for N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide is CCONC(=O)c1cnc(Nc2ccc(F)nc2C)cc1Nc1cc(F)c(C(C)C)cc1N(C)S(C)(=O)=O.

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

The InChIKey is IBWAPDSPDOGVIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30F2N6O4S/c1-7-37-32-25(34)17-13-28-24(31-19-8-9-23(27)29-15(19)4)12-20(17)30-21-11-18(26)16(14(2)3)10-22(21)33(5)38(6,35)36/h8-14H,7H2,1-6H3,(H,32,34)(H2,28,30,31).

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

N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide has a molecular weight of 548.62 g/mol, XLogP of 4.75, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethoxy-4-[5-fluoro-2-[methyl(methylsulfonyl)amino]-4-propan-2-ylanilino]-6-[(6-fluoro-2-methyl-3-pyridinyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 163387624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).