7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile

C44H40Cl2F6N8O2 — CID 158677889

About 7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile

7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile (PubChem CID 158677889) has the molecular formula C44H40Cl2F6N8O2 and a molecular weight of 897.75 g/mol. Its IUPAC name is 7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile.

Molecular Properties

• Compound Name: 7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile
• PubChem CID: 158677889
• Molecular Formula: C44H40Cl2F6N8O2
• Molecular Weight: 897.75 g/mol
• Exact Mass: 896.26
• IUPAC Name: 7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile
• SMILES: N#Cc1c(-c2ccc(NC3CCC(O)CC3)c(Cl)c2)ccn2c(CC(F)(F)F)cnc12.N#Cc1c(-c2ccc(NC3CCC(O)CC3)c(Cl)c2)ccn2c(CC(F)(F)F)cnc12
• InChI: InChI=1S/2C22H20ClF3N4O/c2*23-19-9-13(1-6-20(19)29-14-2-4-16(31)5-3-14)17-7-8-30-15(10-22(24,25)26)12-28-21(30)18(17)11-27/h2*1,6-9,12,14,16,29,31H,2-5,10H2
• InChIKey: IETDHFVMPBTUFE-UHFFFAOYSA-N
• XLogP: 10.69
• TPSA: 146.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	897.75
LogP ≤ 5	10.69
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile?

The IUPAC name of 7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile (CID 158677889) is 7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile.

What is the SMILES notation for 7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile?

The canonical SMILES for 7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile is N#Cc1c(-c2ccc(NC3CCC(O)CC3)c(Cl)c2)ccn2c(CC(F)(F)F)cnc12.N#Cc1c(-c2ccc(NC3CCC(O)CC3)c(Cl)c2)ccn2c(CC(F)(F)F)cnc12.

What is the InChIKey of 7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile?

The InChIKey is IETDHFVMPBTUFE-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H20ClF3N4O/c2*23-19-9-13(1-6-20(19)29-14-2-4-16(31)5-3-14)17-7-8-30-15(10-22(24,25)26)12-28-21(30)18(17)11-27/h2*1,6-9,12,14,16,29,31H,2-5,10H2.

What are the key properties of 7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile?

7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile has a molecular weight of 897.75 g/mol, XLogP of 10.69, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-chloro-4-[(4-hydroxycyclohexyl)amino]phenyl]-3-(2,2,2-trifluoroethyl)imidazo[1,2-a]pyridine-8-carbonitrile is sourced from PubChem (CID 158677889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).