4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile

C30H23F3N6O — CID 118407296

About 4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile

4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile (PubChem CID 118407296) has the molecular formula C30H23F3N6O and a molecular weight of 540.55 g/mol. Its IUPAC name is 4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile
• PubChem CID: 118407296
• Molecular Formula: C30H23F3N6O
• Molecular Weight: 540.55 g/mol
• Exact Mass: 540.19
• IUPAC Name: 4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile
• SMILES: COc1c(-c2ccc(N3Cc4nnc(C(F)(F)F)n4C(C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12
• InChI: InChI=1S/C30H23F3N6O/c1-18-16-38(17-26-36-37-29(39(18)26)30(31,32)33)22-12-10-21(11-13-22)25-15-35-27-23(4-3-5-24(27)28(25)40-2)20-8-6-19(14-34)7-9-20/h3-13,15,18H,16-17H2,1-2H3
• InChIKey: UKHVRUFENFCVON-UHFFFAOYSA-N
• XLogP: 6.64
• TPSA: 79.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.55
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile?

The IUPAC name of 4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile (CID 118407296) is 4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile.

What is the SMILES notation for 4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile?

The canonical SMILES for 4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile is COc1c(-c2ccc(N3Cc4nnc(C(F)(F)F)n4C(C)C3)cc2)cnc2c(-c3ccc(C#N)cc3)cccc12.

What is the InChIKey of 4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile?

The InChIKey is UKHVRUFENFCVON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23F3N6O/c1-18-16-38(17-26-36-37-29(39(18)26)30(31,32)33)22-12-10-21(11-13-22)25-15-35-27-23(4-3-5-24(27)28(25)40-2)20-8-6-19(14-34)7-9-20/h3-13,15,18H,16-17H2,1-2H3.

What are the key properties of 4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile?

4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile has a molecular weight of 540.55 g/mol, XLogP of 6.64, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-methoxy-3-[4-[5-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]phenyl]quinolin-8-yl]benzonitrile is sourced from PubChem (CID 118407296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).