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

C27H16ClF6N5O — CID 177201223

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

6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[5-(trifluoromethyl)isoquinolin-1-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one (PubChem CID 177201223) has the molecular formula C27H16ClF6N5O and a molecular weight of 575.90 g/mol. Its IUPAC name is 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[5-(trifluoromethyl)isoquinolin-1-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one.

Molecular Properties

• Compound Name: 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[5-(trifluoromethyl)isoquinolin-1-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one
• PubChem CID: 177201223
• Molecular Formula: C27H16ClF6N5O
• Molecular Weight: 575.90 g/mol
• Exact Mass: 575.09
• IUPAC Name: 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[5-(trifluoromethyl)isoquinolin-1-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one
• SMILES: O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nccc4c(C(F)(F)F)cccc34)cc3c(cnn3CC(F)F)c21
• InChI: InChI=1S/C27H16ClF6N5O/c28-18-5-4-12(29)8-15(18)24-23-19(9-20-16(22(23)26(40)38-24)10-36-39(20)11-21(30)31)37-25-14-2-1-3-17(27(32,33)34)13(14)6-7-35-25/h1-10,21,24H,11H2,(H,35,37)(H,38,40)
• InChIKey: DCPKWPPYERJTFL-UHFFFAOYSA-N
• XLogP: 7.24
• TPSA: 71.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.90
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[5-(trifluoromethyl)isoquinolin-1-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one (CID 177201223) is 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[5-(trifluoromethyl)isoquinolin-1-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one.

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

The canonical SMILES for 6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[5-(trifluoromethyl)isoquinolin-1-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one is O=C1NC(c2cc(F)ccc2Cl)c2c(Nc3nccc4c(C(F)(F)F)cccc34)cc3c(cnn3CC(F)F)c21.

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

The InChIKey is DCPKWPPYERJTFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16ClF6N5O/c28-18-5-4-12(29)8-15(18)24-23-19(9-20-16(22(23)26(40)38-24)10-36-39(20)11-21(30)31)37-25-14-2-1-3-17(27(32,33)34)13(14)6-7-35-25/h1-10,21,24H,11H2,(H,35,37)(H,38,40).

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

6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-5-[[5-(trifluoromethyl)isoquinolin-1-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one has a molecular weight of 575.90 g/mol, XLogP of 7.24, 5 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)-3-(2,2-difluoroethyl)-5-[[5-(trifluoromethyl)isoquinolin-1-yl]amino]-6,7-dihydropyrrolo[3,4-e]indazol-8-one is sourced from PubChem (CID 177201223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).