4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile

C28H25F3N8 — CID 73051921

About 4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile

4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile (PubChem CID 73051921) has the molecular formula C28H25F3N8 and a molecular weight of 530.56 g/mol. Its IUPAC name is 4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile
• PubChem CID: 73051921
• Molecular Formula: C28H25F3N8
• Molecular Weight: 530.56 g/mol
• Exact Mass: 530.22
• IUPAC Name: 4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile
• SMILES: Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NCCN(C)C)nc2c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C28H25F3N8/c1-18-23(24-11-12-34-39(24)22-9-7-19(16-32)8-10-22)17-38-26(35-27(36-38)33-13-14-37(2)3)25(18)20-5-4-6-21(15-20)28(29,30)31/h4-12,15,17H,13-14H2,1-3H3,(H,33,36)
• InChIKey: DBCMWPDZSIOCOE-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 87.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.56
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?

The IUPAC name of 4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile (CID 73051921) is 4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile.

What is the SMILES notation for 4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?

The canonical SMILES for 4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile is Cc1c(-c2ccnn2-c2ccc(C#N)cc2)cn2nc(NCCN(C)C)nc2c1-c1cccc(C(F)(F)F)c1.

What is the InChIKey of 4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?

The InChIKey is DBCMWPDZSIOCOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8/c1-18-23(24-11-12-34-39(24)22-9-7-19(16-32)8-10-22)17-38-26(35-27(36-38)33-13-14-37(2)3)25(18)20-5-4-6-21(15-20)28(29,30)31/h4-12,15,17H,13-14H2,1-3H3,(H,33,36).

What are the key properties of 4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile?

4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 530.56 g/mol, XLogP of 5.42, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[2-(dimethylamino)ethylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 73051921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).