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

C28H27ClF3N5O — CID 155549046

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

7-chloro-2-ethyl-N-[[2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 155549046) has the molecular formula C28H27ClF3N5O and a molecular weight of 542.01 g/mol. Its IUPAC name is 7-chloro-2-ethyl-N-[[2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-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-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 155549046
• Molecular Formula: C28H27ClF3N5O
• Molecular Weight: 542.01 g/mol
• Exact Mass: 541.19
• IUPAC Name: 7-chloro-2-ethyl-N-[[2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2c(c1)CCN(CCc1ccc(C(F)(F)F)nc1)C2
• InChI: InChI=1S/C28H27ClF3N5O/c1-2-23-26(37-12-9-22(29)14-25(37)35-23)27(38)34-16-19-3-5-21-17-36(11-8-20(21)13-19)10-7-18-4-6-24(33-15-18)28(30,31)32/h3-6,9,12-15H,2,7-8,10-11,16-17H2,1H3,(H,34,38)
• InChIKey: ZEASQDROTPVMLA-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 62.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.01
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-ethyl-N-[[2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-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-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 155549046) is 7-chloro-2-ethyl-N-[[2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-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-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-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-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2cc(Cl)ccn2c1C(=O)NCc1ccc2c(c1)CCN(CCc1ccc(C(F)(F)F)nc1)C2.

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

The InChIKey is ZEASQDROTPVMLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27ClF3N5O/c1-2-23-26(37-12-9-22(29)14-25(37)35-23)27(38)34-16-19-3-5-21-17-36(11-8-20(21)13-19)10-7-18-4-6-24(33-15-18)28(30,31)32/h3-6,9,12-15H,2,7-8,10-11,16-17H2,1H3,(H,34,38).

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

7-chloro-2-ethyl-N-[[2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 542.01 g/mol, XLogP of 5.49, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-chloro-2-ethyl-N-[[2-[2-[6-(trifluoromethyl)-3-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 155549046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).