6-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 155554305

About 6-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

6-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 155554305) has the molecular formula C28H27ClF3N5O and a molecular weight of 542.01 g/mol. Its IUPAC name is 6-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: 6-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: 155554305
• Molecular Formula: C28H27ClF3N5O
• Molecular Weight: 542.01 g/mol
• Exact Mass: 541.19
• IUPAC Name: 6-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: CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)CCN(CCc1ccc(C(F)(F)F)nc1)C2
• InChI: InChI=1S/C28H27ClF3N5O/c1-2-23-26(37-17-22(29)6-8-25(37)35-23)27(38)34-15-19-3-5-21-16-36(12-10-20(21)13-19)11-9-18-4-7-24(33-14-18)28(30,31)32/h3-8,13-14,17H,2,9-12,15-16H2,1H3,(H,34,38)
• InChIKey: RKTUZKHNIVDFIL-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 6-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 6-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 155554305) is 6-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 6-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 6-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 CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)CCN(CCc1ccc(C(F)(F)F)nc1)C2.

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

What are the key properties of 6-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?

6-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 6-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 155554305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).