6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

C27H25ClF2N4O — CID 155518959

About 6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide

6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 155518959) has the molecular formula C27H25ClF2N4O and a molecular weight of 494.97 g/mol. Its IUPAC name is 6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 155518959
• Molecular Formula: C27H25ClF2N4O
• Molecular Weight: 494.97 g/mol
• Exact Mass: 494.17
• IUPAC Name: 6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide
• SMILES: CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1cc(F)cc(F)c1)C2
• InChI: InChI=1S/C27H25ClF2N4O/c1-2-24-26(34-16-21(28)5-6-25(34)32-24)27(35)31-13-17-3-4-20-15-33(8-7-19(20)9-17)14-18-10-22(29)12-23(30)11-18/h3-6,9-12,16H,2,7-8,13-15H2,1H3,(H,31,35)
• InChIKey: XWIOGEHSBCZQQP-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 49.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	494.97
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The IUPAC name of 6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide (CID 155518959) is 6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide.

What is the SMILES notation for 6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The canonical SMILES for 6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is CCc1nc2ccc(Cl)cn2c1C(=O)NCc1ccc2c(c1)CCN(Cc1cc(F)cc(F)c1)C2.

What is the InChIKey of 6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

The InChIKey is XWIOGEHSBCZQQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClF2N4O/c1-2-24-26(34-16-21(28)5-6-25(34)32-24)27(35)31-13-17-3-4-20-15-33(8-7-19(20)9-17)14-18-10-22(29)12-23(30)11-18/h3-6,9-12,16H,2,7-8,13-15H2,1H3,(H,31,35).

What are the key properties of 6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide?

6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 494.97 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[[2-[(3,5-difluorophenyl)methyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]-2-ethylimidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 155518959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).