5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile

C17H11ClFN5O2 — CID 170750478

IUPAC5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile
SMILESCn1nc2c3c(c(N)cc2c1C#N)C(O)(c1cc(F)ccc1Cl)NC3=O
InChIInChI=1S/C17H11ClFN5O2/c1-24-12(6-20)8-5-11(21)14-13(15(8)23-24)16(25)22-17(14,26)9-4-7(19)2-3-10(9)18/h2-5,26H,21H2,1H3,(H,22,25)
InChIKeyVGWBLINFZVNCRZ-UHFFFAOYSA-N
MW371.76 g/mol
LogP1.76
Rot. Bonds1

About 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile

5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile (PubChem CID 170750478) has the molecular formula C17H11ClFN5O2 and a molecular weight of 371.76 g/mol. Its IUPAC name is 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile.

Molecular Properties

Compound Name5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile
PubChem CID170750478
Molecular FormulaC17H11ClFN5O2
Molecular Weight371.76 g/mol
Exact Mass371.06
IUPAC Name5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile
SMILESCn1nc2c3c(c(N)cc2c1C#N)C(O)(c1cc(F)ccc1Cl)NC3=O
InChIInChI=1S/C17H11ClFN5O2/c1-24-12(6-20)8-5-11(21)14-13(15(8)23-24)16(25)22-17(14,26)9-4-7(19)2-3-10(9)18/h2-5,26H,21H2,1H3,(H,22,25)
InChIKeyVGWBLINFZVNCRZ-UHFFFAOYSA-N
XLogP1.76
TPSA116.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.76
LogP ≤ 51.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile?
The IUPAC name of 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile (CID 170750478) is 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile.
What is the SMILES notation for 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile?
The canonical SMILES for 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile is Cn1nc2c3c(c(N)cc2c1C#N)C(O)(c1cc(F)ccc1Cl)NC3=O.
What is the InChIKey of 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile?
The InChIKey is VGWBLINFZVNCRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11ClFN5O2/c1-24-12(6-20)8-5-11(21)14-13(15(8)23-24)16(25)22-17(14,26)9-4-7(19)2-3-10(9)18/h2-5,26H,21H2,1H3,(H,22,25).
What are the key properties of 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile?
5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile has a molecular weight of 371.76 g/mol, XLogP of 1.76, 1 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-6-(2-chloro-5-fluorophenyl)-6-hydroxy-2-methyl-8-oxo-7H-pyrrolo[3,4-g]indazole-3-carbonitrile is sourced from PubChem (CID 170750478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).