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

C26H29FN8O2 — CID 166799198

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

1-[6-[[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (PubChem CID 166799198) has the molecular formula C26H29FN8O2 and a molecular weight of 504.57 g/mol. Its IUPAC name is 1-[6-[[5-[(dimethylamino)methyl]-3-fluoro-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-[[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one
• PubChem CID: 166799198
• Molecular Formula: C26H29FN8O2
• Molecular Weight: 504.57 g/mol
• Exact Mass: 504.24
• IUPAC Name: 1-[6-[[5-[(dimethylamino)methyl]-3-fluoro-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(Nc2ncc(CN(C)C)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC
• InChI: InChI=1S/C26H29FN8O2/c1-6-22(36)18-13-28-23(32-26-19(27)10-16(12-29-26)14-34(2)3)11-21(18)31-20-9-7-8-17(24(20)37-5)25-30-15-35(4)33-25/h7-13,15H,6,14H2,1-5H3,(H2,28,29,31,32)
• InChIKey: COCNEOSKIHSASQ-UHFFFAOYSA-N
• XLogP: 4.56
• TPSA: 110.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.57
LogP ≤ 5	4.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[6-[[5-[(dimethylamino)methyl]-3-fluoro-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-[[5-[(dimethylamino)methyl]-3-fluoro-2-pyridinyl]amino]-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-3-pyridinyl]propan-1-one (CID 166799198) is 1-[6-[[5-[(dimethylamino)methyl]-3-fluoro-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-[[5-[(dimethylamino)methyl]-3-fluoro-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-[[5-[(dimethylamino)methyl]-3-fluoro-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(Nc2ncc(CN(C)C)cc2F)cc1Nc1cccc(-c2ncn(C)n2)c1OC.

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

The InChIKey is COCNEOSKIHSASQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29FN8O2/c1-6-22(36)18-13-28-23(32-26-19(27)10-16(12-29-26)14-34(2)3)11-21(18)31-20-9-7-8-17(24(20)37-5)25-30-15-35(4)33-25/h7-13,15H,6,14H2,1-5H3,(H2,28,29,31,32).

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

1-[6-[[5-[(dimethylamino)methyl]-3-fluoro-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 504.57 g/mol, XLogP of 4.56, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[[5-[(dimethylamino)methyl]-3-fluoro-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 166799198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).