5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one

C17H11ClF4N4O2 — CID 170750455

IUPAC5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one
SMILESNc1cc2c(cnn2CC(F)(F)F)c2c1C(O)(c1cc(F)ccc1Cl)NC2=O
InChIInChI=1S/C17H11ClF4N4O2/c18-10-2-1-7(19)3-9(10)17(28)14-11(23)4-12-8(13(14)15(27)25-17)5-24-26(12)6-16(20,21)22/h1-5,28H,6,23H2,(H,25,27)
InChIKeyLVUOXZYBYBCJPG-UHFFFAOYSA-N
MW414.75 g/mol
LogP2.91
Rot. Bonds2

About 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one

5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one (PubChem CID 170750455) has the molecular formula C17H11ClF4N4O2 and a molecular weight of 414.75 g/mol. Its IUPAC name is 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one.

Molecular Properties

Compound Name5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one
PubChem CID170750455
Molecular FormulaC17H11ClF4N4O2
Molecular Weight414.75 g/mol
Exact Mass414.05
IUPAC Name5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one
SMILESNc1cc2c(cnn2CC(F)(F)F)c2c1C(O)(c1cc(F)ccc1Cl)NC2=O
InChIInChI=1S/C17H11ClF4N4O2/c18-10-2-1-7(19)3-9(10)17(28)14-11(23)4-12-8(13(14)15(27)25-17)5-24-26(12)6-16(20,21)22/h1-5,28H,6,23H2,(H,25,27)
InChIKeyLVUOXZYBYBCJPG-UHFFFAOYSA-N
XLogP2.91
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.75
LogP ≤ 52.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-amino-6-(2-chloro-5-fluorophenyl)-3-fluoro-6-hydroxy-2-methyl-7H-pyrrolo[3,4-g]indazol-8-one
CID 170750101
5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-8-oxo-1,7-dihydropyrrolo[3,4-g]indazole-3-carbonitrile
CID 170750291
5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile
CID 170750478
5-bromo-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-6-hydroxy-7H-pyrrolo[3,4-e]benzimidazol-8-one
CID 170750732
N-[3-bromo-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750171
4-bromo-3-(2-chloro-5-fluorophenyl)-3-hydroxy-1-oxo-2H-thieno[3,2-e]isoindole-6,6-dicarboxylic acid
CID 177252372
N-[6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-3-methylsulfonyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890522
N-[6-(2-chloro-5-fluorophenyl)-3-[(E)-2-ethoxyethenyl]-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 176890527
N-[7-(2-chloro-5-fluorophenyl)-7-hydroxy-3-methyl-2,9-dioxo-1,8-dihydropyrrolo[3,4-f][1,4]benzoxazin-6-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 175994666
3-[1-(2-chloro-5-fluorophenyl)cyclobutyl]-4,4,4-trifluoro-3-hydroxybutanal
CID 142680010
N-[(6R)-6-(2-chloro-5-fluorophenyl)-3-(2,2-difluoroethyl)-8-oxo-6,7-dihydropyrrolo[3,4-e]indazol-5-yl]-3-fluoro-5-(trifluoromethyl)benzamide
CID 170750046
tert-butyl N-[[1-(2-chloro-5-fluorophenyl)-7-[[3-fluoro-5-(trifluoromethyl)benzoyl]amino]-1-hydroxy-4-methoxy-3-oxo-2H-isoindol-5-yl]methyl]-N-(2,2-difluoroethyl)carbamate
CID 175994748

Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one?
The IUPAC name of 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one (CID 170750455) is 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one.
What is the SMILES notation for 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one?
The canonical SMILES for 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one is Nc1cc2c(cnn2CC(F)(F)F)c2c1C(O)(c1cc(F)ccc1Cl)NC2=O.
What is the InChIKey of 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one?
The InChIKey is LVUOXZYBYBCJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClF4N4O2/c18-10-2-1-7(19)3-9(10)17(28)14-11(23)4-12-8(13(14)15(27)25-17)5-24-26(12)6-16(20,21)22/h1-5,28H,6,23H2,(H,25,27).
What are the key properties of 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one?
5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one has a molecular weight of 414.75 g/mol, XLogP of 2.91, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-3-(2,2,2-trifluoroethyl)-7H-pyrrolo[3,4-e]indazol-8-one is sourced from PubChem (CID 170750455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).