7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C26H26BrF3N4O — CID 166572509

About 7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 166572509) has the molecular formula C26H26BrF3N4O and a molecular weight of 547.42 g/mol. Its IUPAC name is 7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 166572509
• Molecular Formula: C26H26BrF3N4O
• Molecular Weight: 547.42 g/mol
• Exact Mass: 546.12
• IUPAC Name: 7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: CCn1cc(-c2cc(CBr)cc3c2CCN([C@H](c2cc(C)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1
• InChI: InChI=1S/C26H26BrF3N4O/c1-3-33-14-21(24(32-33)26(28,29)30)19-11-16(13-27)12-20-18(19)7-9-34(25(20)35)23(17-4-5-17)22-10-15(2)6-8-31-22/h6,8,10-12,14,17,23H,3-5,7,9,13H2,1-2H3/t23-/m0/s1
• InChIKey: UMPMHIKGXFMHGR-QHCPKHFHSA-N
• XLogP: 6.34
• TPSA: 51.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.42
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 166572509) is 7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is CCn1cc(-c2cc(CBr)cc3c2CCN([C@H](c2cc(C)ccn2)C2CC2)C3=O)c(C(F)(F)F)n1.

What is the InChIKey of 7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is UMPMHIKGXFMHGR-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H26BrF3N4O/c1-3-33-14-21(24(32-33)26(28,29)30)19-11-16(13-27)12-20-18(19)7-9-34(25(20)35)23(17-4-5-17)22-10-15(2)6-8-31-22/h6,8,10-12,14,17,23H,3-5,7,9,13H2,1-2H3/t23-/m0/s1.

What are the key properties of 7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 547.42 g/mol, XLogP of 6.34, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(bromomethyl)-2-[(S)-cyclopropyl-(4-methyl-2-pyridinyl)methyl]-5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 166572509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).