6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one

C27H14ClF8N5O — CID 177201228

About 6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one

6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one (PubChem CID 177201228) has the molecular formula C27H14ClF8N5O and a molecular weight of 611.88 g/mol. Its IUPAC name is 6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one.

Molecular Properties

• Compound Name: 6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one
• PubChem CID: 177201228
• Molecular Formula: C27H14ClF8N5O
• Molecular Weight: 611.88 g/mol
• Exact Mass: 611.08
• IUPAC Name: 6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one
• SMILES: O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nccc4c(C(F)(F)F)cc(F)cc34)cc3c(cnn3CC(F)(F)F)c21
• InChI: InChI=1S/C27H14ClF8N5O/c28-18-2-1-11(29)5-15(18)23-22-19(8-20-16(21(22)25(42)40-23)9-38-41(20)10-26(31,32)33)39-24-14-6-12(30)7-17(27(34,35)36)13(14)3-4-37-24/h1-9,23H,10H2,(H,37,39)(H,40,42)
• InChIKey: VYFMAGQPAWGMQV-UHFFFAOYSA-N
• XLogP: 7.67
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.88
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one?

The IUPAC name of 6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one (CID 177201228) is 6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one.

What is the SMILES notation for 6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one?

The canonical SMILES for 6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one is O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nccc4c(C(F)(F)F)cc(F)cc34)cc3c(cnn3CC(F)(F)F)c21.

What is the InChIKey of 6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one?

The InChIKey is VYFMAGQPAWGMQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H14ClF8N5O/c28-18-2-1-11(29)5-15(18)23-22-19(8-20-16(21(22)25(42)40-23)9-38-41(20)10-26(31,32)33)39-24-14-6-12(30)7-17(27(34,35)36)13(14)3-4-37-24/h1-9,23H,10H2,(H,37,39)(H,40,42).

What are the key properties of 6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one?

6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one has a molecular weight of 611.88 g/mol, XLogP of 7.67, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chloro-5-fluorophenyl)-5-[[7-fluoro-5-(trifluoromethyl)isoquinolin-1-yl]amino]-3-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,4-e]indazol-8-one is sourced from PubChem (CID 177201228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).