N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

C28H17ClF5N3O3 — CID 171545150

About N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide

N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (PubChem CID 171545150) has the molecular formula C28H17ClF5N3O3 and a molecular weight of 573.91 g/mol. Its IUPAC name is N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• PubChem CID: 171545150
• Molecular Formula: C28H17ClF5N3O3
• Molecular Weight: 573.91 g/mol
• Exact Mass: 573.09
• IUPAC Name: N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide
• SMILES: O=C(Nc1cc2c(OC3CC3)nccc2c2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H17ClF5N3O3/c29-20-4-1-14(30)10-19(20)24-23-21(36-25(38)12-7-13(28(32,33)34)9-15(31)8-12)11-18-17(22(23)26(39)37-24)5-6-35-27(18)40-16-2-3-16/h1,4-11,16,24H,2-3H2,(H,36,38)(H,37,39)
• InChIKey: XSDJHFXESOZUGT-UHFFFAOYSA-N
• XLogP: 6.81
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.91
LogP ≤ 5	6.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide (CID 171545150) is N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The canonical SMILES for N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is O=C(Nc1cc2c(OC3CC3)nccc2c2c1C(c1cc(F)ccc1Cl)NC2=O)c1cc(F)cc(C(F)(F)F)c1.

What is the InChIKey of N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

The InChIKey is XSDJHFXESOZUGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H17ClF5N3O3/c29-20-4-1-14(30)10-19(20)24-23-21(36-25(38)12-7-13(28(32,33)34)9-15(31)8-12)11-18-17(22(23)26(39)37-24)5-6-35-27(18)40-16-2-3-16/h1,4-11,16,24H,2-3H2,(H,36,38)(H,37,39).

What are the key properties of N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide?

N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide has a molecular weight of 573.91 g/mol, XLogP of 6.81, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-(2-chloro-5-fluorophenyl)-6-cyclopropyloxy-1-oxo-2,3-dihydropyrrolo[3,4-f]isoquinolin-4-yl]-3-fluoro-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 171545150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).