7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

C23H19BrClF3N4O2 — CID 167314320

About 7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one

7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (PubChem CID 167314320) has the molecular formula C23H19BrClF3N4O2 and a molecular weight of 555.78 g/mol. Its IUPAC name is 7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

Molecular Properties

• Compound Name: 7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• PubChem CID: 167314320
• Molecular Formula: C23H19BrClF3N4O2
• Molecular Weight: 555.78 g/mol
• Exact Mass: 554.03
• IUPAC Name: 7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
• SMILES: Cn1cc(-c2cc(CBr)cc3c2CCN([C@H]2CCOc4ncc(Cl)cc42)C3=O)c(C(F)(F)F)n1
• InChI: InChI=1S/C23H19BrClF3N4O2/c1-31-11-18(20(30-31)23(26,27)28)15-6-12(9-24)7-16-14(15)2-4-32(22(16)33)19-3-5-34-21-17(19)8-13(25)10-29-21/h6-8,10-11,19H,2-5,9H2,1H3/t19-/m0/s1
• InChIKey: OZPMHGMEPWVUJN-IBGZPJMESA-N
• XLogP: 5.57
• TPSA: 60.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.78
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The IUPAC name of 7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one (CID 167314320) is 7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one.

What is the SMILES notation for 7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The canonical SMILES for 7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is Cn1cc(-c2cc(CBr)cc3c2CCN([C@H]2CCOc4ncc(Cl)cc42)C3=O)c(C(F)(F)F)n1.

What is the InChIKey of 7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

The InChIKey is OZPMHGMEPWVUJN-IBGZPJMESA-N. The full InChI is InChI=1S/C23H19BrClF3N4O2/c1-31-11-18(20(30-31)23(26,27)28)15-6-12(9-24)7-16-14(15)2-4-32(22(16)33)19-3-5-34-21-17(19)8-13(25)10-29-21/h6-8,10-11,19H,2-5,9H2,1H3/t19-/m0/s1.

What are the key properties of 7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one?

7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one has a molecular weight of 555.78 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 167314320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).