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

C27H25ClF3N5O — CID 155545741

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

6-chloro-2-ethyl-N-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 155545741) has the molecular formula C27H25ClF3N5O and a molecular weight of 527.98 g/mol. Its IUPAC name is 6-chloro-2-ethyl-N-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-2-ethyl-N-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 155545741
• Molecular Formula: C27H25ClF3N5O
• Molecular Weight: 527.98 g/mol
• Exact Mass: 527.17
• IUPAC Name: 6-chloro-2-ethyl-N-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)nc1)C2
• InChI: InChI=1S/C27H25ClF3N5O/c1-2-22-25(36-16-21(28)6-8-24(36)34-22)26(37)33-12-17-3-5-20-15-35(10-9-19(20)11-17)14-18-4-7-23(32-13-18)27(29,30)31/h3-8,11,13,16H,2,9-10,12,14-15H2,1H3,(H,33,37)
• InChIKey: KNIJMILVEKZNQU-UHFFFAOYSA-N
• XLogP: 5.45
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.98
LogP ≤ 5	5.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-chloro-2-ethyl-N-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 155545741) is 6-chloro-2-ethyl-N-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide.

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

The canonical SMILES for 6-chloro-2-ethyl-N-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1ccc(C(F)(F)F)nc1)C2.

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

The InChIKey is KNIJMILVEKZNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF3N5O/c1-2-22-25(36-16-21(28)6-8-24(36)34-22)26(37)33-12-17-3-5-20-15-35(10-9-19(20)11-17)14-18-4-7-23(32-13-18)27(29,30)31/h3-8,11,13,16H,2,9-10,12,14-15H2,1H3,(H,33,37).

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

6-chloro-2-ethyl-N-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 527.98 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-ethyl-N-[[2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 155545741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).