6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide

C24H21F4N7O3 — CID 163387397

About 6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide

6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide (PubChem CID 163387397) has the molecular formula C24H21F4N7O3 and a molecular weight of 531.47 g/mol. Its IUPAC name is 6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide
• PubChem CID: 163387397
• Molecular Formula: C24H21F4N7O3
• Molecular Weight: 531.47 g/mol
• Exact Mass: 531.16
• IUPAC Name: 6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide
• SMILES: CONC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(-c2ccn(C)n2)c1OCC(F)(F)F
• InChI: InChI=1S/C24H21F4N7O3/c1-35-9-8-17(33-35)15-4-3-5-18(22(15)38-13-24(26,27)28)31-19-10-21(30-12-16(19)23(36)34-37-2)32-20-7-6-14(25)11-29-20/h3-12H,13H2,1-2H3,(H,34,36)(H2,29,30,31,32)
• InChIKey: PQEFAWLFIQCIFM-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 115.22 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.47
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide?

The IUPAC name of 6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide (CID 163387397) is 6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide.

What is the SMILES notation for 6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide?

The canonical SMILES for 6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide is CONC(=O)c1cnc(Nc2ccc(F)cn2)cc1Nc1cccc(-c2ccn(C)n2)c1OCC(F)(F)F.

What is the InChIKey of 6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide?

The InChIKey is PQEFAWLFIQCIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21F4N7O3/c1-35-9-8-17(33-35)15-4-3-5-18(22(15)38-13-24(26,27)28)31-19-10-21(30-12-16(19)23(36)34-37-2)32-20-7-6-14(25)11-29-20/h3-12H,13H2,1-2H3,(H,34,36)(H2,29,30,31,32).

What are the key properties of 6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide?

6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide has a molecular weight of 531.47 g/mol, XLogP of 4.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(5-fluoro-2-pyridinyl)amino]-N-methoxy-4-[3-(1-methylpyrazol-3-yl)-2-(2,2,2-trifluoroethoxy)anilino]pyridine-3-carboxamide is sourced from PubChem (CID 163387397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).