7-chloro-2-ethyl-N-[[2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

C28H27ClF3N5O — CID 155559065

About 7-chloro-2-ethyl-N-[[2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide

7-chloro-2-ethyl-N-[[2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 155559065) 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-[5-(trifluoromethyl)-2-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-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide
• PubChem CID: 155559065
• Molecular Formula: C28H27ClF3N5O
• Molecular Weight: 542.01 g/mol
• Exact Mass: 541.19
• IUPAC Name: 7-chloro-2-ethyl-N-[[2-[2-[5-(trifluoromethyl)-2-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)cn1)C2
• InChI: InChI=1S/C28H27ClF3N5O/c1-2-24-26(37-12-8-22(29)14-25(37)35-24)27(38)34-15-18-3-4-20-17-36(10-7-19(20)13-18)11-9-23-6-5-21(16-33-23)28(30,31)32/h3-6,8,12-14,16H,2,7,9-11,15,17H2,1H3,(H,34,38)
• InChIKey: NWRWDSNMSUBDGT-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-[5-(trifluoromethyl)-2-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-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide (CID 155559065) is 7-chloro-2-ethyl-N-[[2-[2-[5-(trifluoromethyl)-2-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-[5-(trifluoromethyl)-2-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-[5-(trifluoromethyl)-2-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)cn1)C2.

What is the InChIKey of 7-chloro-2-ethyl-N-[[2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

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

What are the key properties of 7-chloro-2-ethyl-N-[[2-[2-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide?

7-chloro-2-ethyl-N-[[2-[2-[5-(trifluoromethyl)-2-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-[5-(trifluoromethyl)-2-pyridinyl]ethyl]-3,4-dihydro-1H-isoquinolin-6-yl]methyl]imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 155559065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).