4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide

C24H27FN6O4S — CID 163387509

About 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide

4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide (PubChem CID 163387509) has the molecular formula C24H27FN6O4S and a molecular weight of 514.58 g/mol. Its IUPAC name is 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide
• PubChem CID: 163387509
• Molecular Formula: C24H27FN6O4S
• Molecular Weight: 514.58 g/mol
• Exact Mass: 514.18
• IUPAC Name: 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide
• SMILES: CCONC(=O)c1cnc(Nc2ccc(F)nc2)cc1Nc1ccc(C2CC2)cc1N(C)S(C)(=O)=O
• InChI: InChI=1S/C24H27FN6O4S/c1-4-35-30-24(32)18-14-27-23(28-17-8-10-22(25)26-13-17)12-20(18)29-19-9-7-16(15-5-6-15)11-21(19)31(2)36(3,33)34/h7-15H,4-6H2,1-3H3,(H,30,32)(H2,27,28,29)
• InChIKey: MPYCBUIODDSXPO-UHFFFAOYSA-N
• XLogP: 4.06
• TPSA: 125.55 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.58
LogP ≤ 5	4.06
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 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide?

The IUPAC name of 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide (CID 163387509) is 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide.

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

The canonical SMILES for 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide is CCONC(=O)c1cnc(Nc2ccc(F)nc2)cc1Nc1ccc(C2CC2)cc1N(C)S(C)(=O)=O.

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

The InChIKey is MPYCBUIODDSXPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O4S/c1-4-35-30-24(32)18-14-27-23(28-17-8-10-22(25)26-13-17)12-20(18)29-19-9-7-16(15-5-6-15)11-21(19)31(2)36(3,33)34/h7-15H,4-6H2,1-3H3,(H,30,32)(H2,27,28,29).

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

4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide has a molecular weight of 514.58 g/mol, XLogP of 4.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-cyclopropyl-2-[methyl(methylsulfonyl)amino]anilino]-N-ethoxy-6-[(6-fluoro-3-pyridinyl)amino]pyridine-3-carboxamide is sourced from PubChem (CID 163387509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).