4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

C32H29FN6O3 — CID 172610128

About 4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile

4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (PubChem CID 172610128) has the molecular formula C32H29FN6O3 and a molecular weight of 564.62 g/mol. Its IUPAC name is 4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• PubChem CID: 172610128
• Molecular Formula: C32H29FN6O3
• Molecular Weight: 564.62 g/mol
• Exact Mass: 564.23
• IUPAC Name: 4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile
• SMILES: COCCNCc1cc2c(=O)c(-c3cc(-c4ccc(C#N)cc4-c4nncn4C)cc(C4CC4)n3)coc2c(C)c1F
• InChI: InChI=1S/C32H29FN6O3/c1-18-29(33)22(15-35-8-9-41-3)11-25-30(40)26(16-42-31(18)25)28-13-21(12-27(37-28)20-5-6-20)23-7-4-19(14-34)10-24(23)32-38-36-17-39(32)2/h4,7,10-13,16-17,20,35H,5-6,8-9,15H2,1-3H3
• InChIKey: WKOSLHYQBYVLFA-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 118.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.62
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The IUPAC name of 4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile (CID 172610128) is 4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile.

What is the SMILES notation for 4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The canonical SMILES for 4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is COCCNCc1cc2c(=O)c(-c3cc(-c4ccc(C#N)cc4-c4nncn4C)cc(C4CC4)n3)coc2c(C)c1F.

What is the InChIKey of 4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

The InChIKey is WKOSLHYQBYVLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29FN6O3/c1-18-29(33)22(15-35-8-9-41-3)11-25-30(40)26(16-42-31(18)25)28-13-21(12-27(37-28)20-5-6-20)23-7-4-19(14-34)10-24(23)32-38-36-17-39(32)2/h4,7,10-13,16-17,20,35H,5-6,8-9,15H2,1-3H3.

What are the key properties of 4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile?

4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile has a molecular weight of 564.62 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-6-[7-fluoro-6-[(2-methoxyethylamino)methyl]-8-methyl-4-oxochromen-3-yl]-4-pyridinyl]-3-(4-methyl-1,2,4-triazol-3-yl)benzonitrile is sourced from PubChem (CID 172610128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).