5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one

C27H27F3N6O2 — CID 174238406

About 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one

5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one (PubChem CID 174238406) has the molecular formula C27H27F3N6O2 and a molecular weight of 524.55 g/mol. Its IUPAC name is 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 174238406
• Molecular Formula: C27H27F3N6O2
• Molecular Weight: 524.55 g/mol
• Exact Mass: 524.21
• IUPAC Name: 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one
• SMILES: CCn1cc(-c2cc(Cc3cnc[nH]3)cc3c2CCN(C(C)c2cc(OC)ccn2)C3=O)c(C(F)(F)F)n1
• InChI: InChI=1S/C27H27F3N6O2/c1-4-35-14-23(25(34-35)27(28,29)30)21-10-17(9-18-13-31-15-33-18)11-22-20(21)6-8-36(26(22)37)16(2)24-12-19(38-3)5-7-32-24/h5,7,10-16H,4,6,8-9H2,1-3H3,(H,31,33)
• InChIKey: KDWWDWIWFJRDSO-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 88.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.55
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one (CID 174238406) is 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one is CCn1cc(-c2cc(Cc3cnc[nH]3)cc3c2CCN(C(C)c2cc(OC)ccn2)C3=O)c(C(F)(F)F)n1.

What is the InChIKey of 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is KDWWDWIWFJRDSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27F3N6O2/c1-4-35-14-23(25(34-35)27(28,29)30)21-10-17(9-18-13-31-15-33-18)11-22-20(21)6-8-36(26(22)37)16(2)24-12-19(38-3)5-7-32-24/h5,7,10-16H,4,6,8-9H2,1-3H3,(H,31,33).

What are the key properties of 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one?

5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 524.55 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-7-(1H-imidazol-5-ylmethyl)-2-[1-(4-methoxy-2-pyridinyl)ethyl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 174238406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).