6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile

C24H17F6N5O3 — CID 118022560

About 6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile

6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile (PubChem CID 118022560) has the molecular formula C24H17F6N5O3 and a molecular weight of 537.42 g/mol. Its IUPAC name is 6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile.

Molecular Properties

• Compound Name: 6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile
• PubChem CID: 118022560
• Molecular Formula: C24H17F6N5O3
• Molecular Weight: 537.42 g/mol
• Exact Mass: 537.12
• IUPAC Name: 6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile
• SMILES: COc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(C#N)c1OCC(F)(F)F
• InChI: InChI=1S/C24H17F6N5O3/c1-35-12-32-10-19(35)23(36,14-5-6-33-18(8-14)24(28,29)30)13-3-4-17-15(7-13)16(9-31)20(21(34-17)37-2)38-11-22(25,26)27/h3-8,10,12,36H,11H2,1-2H3
• InChIKey: SOMAZIFZJVDXQS-UHFFFAOYSA-N
• XLogP: 4.49
• TPSA: 106.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.42
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile?

The IUPAC name of 6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile (CID 118022560) is 6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile.

What is the SMILES notation for 6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile?

The canonical SMILES for 6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile is COc1nc2ccc(C(O)(c3ccnc(C(F)(F)F)c3)c3cncn3C)cc2c(C#N)c1OCC(F)(F)F.

What is the InChIKey of 6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile?

The InChIKey is SOMAZIFZJVDXQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F6N5O3/c1-35-12-32-10-19(35)23(36,14-5-6-33-18(8-14)24(28,29)30)13-3-4-17-15(7-13)16(9-31)20(21(34-17)37-2)38-11-22(25,26)27/h3-8,10,12,36H,11H2,1-2H3.

What are the key properties of 6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile?

6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile has a molecular weight of 537.42 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[hydroxy-(3-methylimidazol-4-yl)-[2-(trifluoromethyl)-4-pyridinyl]methyl]-2-methoxy-3-(2,2,2-trifluoroethoxy)quinoline-4-carbonitrile is sourced from PubChem (CID 118022560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).