2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C₃₃H₂₈ClFN₄O₃S — CID 154726648

About 2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 154726648) has the molecular formula C₃₃H₂₈ClFN₄O₃S and a molecular weight of 615.13 g/mol. Its IUPAC name is 2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

• Compound Name: 2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• PubChem CID: 154726648
• Molecular Formula: C₃₃H₂₈ClFN₄O₃S
• Molecular Weight: 615.13 g/mol
• Exact Mass: 614.16
• IUPAC Name: 2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
• SMILES: O=C(CCl)N1CC(c2ccccc2)c2ccccc2C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1
• InChI: InChI=1S/C33H28ClFN4O3S/c34-18-32(40)38-22-29(24-9-2-1-3-10-24)26-12-4-5-13-27(26)33(38)37-19-23-17-31(28-14-6-7-15-30(28)35)39(21-23)43(41,42)25-11-8-16-36-20-25/h1-17,20-21,29,33,37H,18-19,22H2
• InChIKey: NHNBKLBTWDPEFB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 84.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.13
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The IUPAC name of 2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 154726648) is 2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

What is the SMILES notation for 2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The canonical SMILES for 2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is O=C(CCl)N1CC(c2ccccc2)c2ccccc2C1NCc1cc(-c2ccccc2F)n(S(=O)(=O)c2cccnc2)c1.

What is the InChIKey of 2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

The InChIKey is NHNBKLBTWDPEFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H28ClFN4O3S/c34-18-32(40)38-22-29(24-9-2-1-3-10-24)26-12-4-5-13-27(26)33(38)37-19-23-17-31(28-14-6-7-15-30(28)35)39(21-23)43(41,42)25-11-8-16-36-20-25/h1-17,20-21,29,33,37H,18-19,22H2.

What are the key properties of 2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?

2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 615.13 g/mol, XLogP of 5.93, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-1-[1-[[5-(2-fluorophenyl)-1-pyridin-3-ylsulfonylpyrrol-3-yl]methylamino]-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 154726648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154726648 — identifiers, structure, computed properties (public domain)

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