6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine

C24H26FN6O4S- — CID 170165897

About 6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine

6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine (PubChem CID 170165897) has the molecular formula C24H26FN6O4S- and a molecular weight of 513.58 g/mol. Its IUPAC name is 6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine.

Molecular Properties

• Compound Name: 6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine
• PubChem CID: 170165897
• Molecular Formula: C24H26FN6O4S-
• Molecular Weight: 513.58 g/mol
• Exact Mass: 513.17
• IUPAC Name: 6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine
• SMILES: CCONC(=O)c1cnc(Nc2ccc(F)c(C)n2)cc1Nc1ccc(C2CC2)cc1N(C)S(=O)[O-]
• InChI: InChI=1S/C24H27FN6O4S/c1-4-35-30-24(32)17-13-26-23(29-22-10-8-18(25)14(2)27-22)12-20(17)28-19-9-7-16(15-5-6-15)11-21(19)31(3)36(33)34/h7-13,15H,4-6H2,1-3H3,(H,30,32)(H,33,34)(H2,26,27,28,29)/p-1
• InChIKey: OWFBRAOOPVIXHC-UHFFFAOYSA-M
• XLogP: 4.20
• TPSA: 131.54 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	513.58
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine?

The IUPAC name of 6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine (CID 170165897) is 6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine.

What is the SMILES notation for 6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine?

The canonical SMILES for 6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine is CCONC(=O)c1cnc(Nc2ccc(F)c(C)n2)cc1Nc1ccc(C2CC2)cc1N(C)S(=O)[O-].

What is the InChIKey of 6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine?

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

What are the key properties of 6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine?

6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine has a molecular weight of 513.58 g/mol, XLogP of 4.20, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[4-cyclopropyl-2-[methyl(sulfinato)amino]anilino]-5-(ethoxycarbamoyl)-2-pyridinyl]amino]-3-fluoro-2-methylpyridine is sourced from PubChem (CID 170165897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).