7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

C28H26ClF3N4O — CID 155525751

About 7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 155525751) has the molecular formula C28H26ClF3N4O and a molecular weight of 526.99 g/mol. Its IUPAC name is 7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 155525751
• Molecular Formula: C28H26ClF3N4O
• Molecular Weight: 526.99 g/mol
• Exact Mass: 526.17
• IUPAC Name: 7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)cc1)C2
• InChI: InChI=1S/C28H26ClF3N4O/c1-2-24-26(36-12-10-23(29)14-25(36)34-24)27(37)33-15-19-3-6-21-17-35(11-9-20(21)13-19)16-18-4-7-22(8-5-18)28(30,31)32/h3-8,10,12-14H,2,9,11,15-17H2,1H3,(H,33,37)
• InChIKey: ATZXHFZHCXIRPV-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.99
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 155525751) is 7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)cc1)C2.

What is the InChIKey of 7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is ATZXHFZHCXIRPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClF3N4O/c1-2-24-26(36-12-10-23(29)14-25(36)34-24)27(37)33-15-19-3-6-21-17-35(11-9-20(21)13-19)16-18-4-7-22(8-5-18)28(30,31)32/h3-8,10,12-14H,2,9,11,15-17H2,1H3,(H,33,37).

What are the key properties of 7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 526.99 g/mol, XLogP of 6.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-ethyl-N-[[2-[[4-(trifluoromethyl)phenyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 155525751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).