1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

C26H28FN7O3 — CID 155279379

About 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one

1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (PubChem CID 155279379) has the molecular formula C26H28FN7O3 and a molecular weight of 505.55 g/mol. Its IUPAC name is 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

Molecular Properties

• Compound Name: 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• PubChem CID: 155279379
• Molecular Formula: C26H28FN7O3
• Molecular Weight: 505.55 g/mol
• Exact Mass: 505.22
• IUPAC Name: 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• SMILES: CCC(=O)c1cnc(Nc2ccc(C(C)(C)O)c(F)n2)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C26H28FN7O3/c1-6-20(35)16-13-28-22(31-21-11-10-17(24(27)32-21)26(2,3)36)12-19(16)30-18-9-7-8-15(23(18)37-5)25-29-14-34(4)33-25/h7-14,36H,6H2,1-5H3,(H2,28,30,31,32)
• InChIKey: XAYKRXFVFKWTRC-UHFFFAOYSA-N
• XLogP: 4.73
• TPSA: 127.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	505.55
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The IUPAC name of 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (CID 155279379) is 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one.

What is the SMILES notation for 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The canonical SMILES for 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is CCC(=O)c1cnc(Nc2ccc(C(C)(C)O)c(F)n2)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

What is the InChIKey of 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

The InChIKey is XAYKRXFVFKWTRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN7O3/c1-6-20(35)16-13-28-22(31-21-11-10-17(24(27)32-21)26(2,3)36)12-19(16)30-18-9-7-8-15(23(18)37-5)25-29-14-34(4)33-25/h7-14,36H,6H2,1-5H3,(H2,28,30,31,32).

What are the key properties of 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one?

1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one has a molecular weight of 505.55 g/mol, XLogP of 4.73, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[6-fluoro-5-(2-hydroxypropan-2-yl)-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one is sourced from PubChem (CID 155279379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).