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

C30H29F3N8 — CID 73051922

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

4-[5-[2-[4-(dimethylamino)butylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile (PubChem CID 73051922) has the molecular formula C30H29F3N8 and a molecular weight of 558.61 g/mol. Its IUPAC name is 4-[5-[2-[4-(dimethylamino)butylamino]-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-[4-(dimethylamino)butylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile
• PubChem CID: 73051922
• Molecular Formula: C30H29F3N8
• Molecular Weight: 558.61 g/mol
• Exact Mass: 558.25
• IUPAC Name: 4-[5-[2-[4-(dimethylamino)butylamino]-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(NCCCCN(C)C)nc2c1-c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C30H29F3N8/c1-20-25(26-13-15-36-41(26)24-11-9-21(18-34)10-12-24)19-40-28(37-29(38-40)35-14-4-5-16-39(2)3)27(20)22-7-6-8-23(17-22)30(31,32)33/h6-13,15,17,19H,4-5,14,16H2,1-3H3,(H,35,38)
• InChIKey: JRWFMZBIOMLXSE-UHFFFAOYSA-N
• XLogP: 6.20
• TPSA: 87.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.61
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-[4-(dimethylamino)butylamino]-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-[4-(dimethylamino)butylamino]-7-methyl-8-[3-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyridin-6-yl]pyrazol-1-yl]benzonitrile (CID 73051922) is 4-[5-[2-[4-(dimethylamino)butylamino]-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-[4-(dimethylamino)butylamino]-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-[4-(dimethylamino)butylamino]-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(NCCCCN(C)C)nc2c1-c1cccc(C(F)(F)F)c1.

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

The InChIKey is JRWFMZBIOMLXSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29F3N8/c1-20-25(26-13-15-36-41(26)24-11-9-21(18-34)10-12-24)19-40-28(37-29(38-40)35-14-4-5-16-39(2)3)27(20)22-7-6-8-23(17-22)30(31,32)33/h6-13,15,17,19H,4-5,14,16H2,1-3H3,(H,35,38).

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

4-[5-[2-[4-(dimethylamino)butylamino]-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 558.61 g/mol, XLogP of 6.20, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[2-[4-(dimethylamino)butylamino]-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 73051922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).