[1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate

C19H15F2N3O3 — CID 135384414

IUPAC[1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate
SMILESCc1cccc(C#N)c1Cn1nc(CO)c2ccc(OC(=O)C(F)F)cc21
InChIInChI=1S/C19H15F2N3O3/c1-11-3-2-4-12(8-22)15(11)9-24-17-7-13(27-19(26)18(20)21)5-6-14(17)16(10-25)23-24/h2-7,18,25H,9-10H2,1H3
InChIKeyMZYISMGAWKSTOD-UHFFFAOYSA-N
MW371.34 g/mol
LogP2.93
Rot. Bonds5

About [1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate

[1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate (PubChem CID 135384414) has the molecular formula C19H15F2N3O3 and a molecular weight of 371.34 g/mol. Its IUPAC name is [1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate.

Molecular Properties

Compound Name[1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate
PubChem CID135384414
Molecular FormulaC19H15F2N3O3
Molecular Weight371.34 g/mol
Exact Mass371.11
IUPAC Name[1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate
SMILESCc1cccc(C#N)c1Cn1nc(CO)c2ccc(OC(=O)C(F)F)cc21
InChIInChI=1S/C19H15F2N3O3/c1-11-3-2-4-12(8-22)15(11)9-24-17-7-13(27-19(26)18(20)21)5-6-14(17)16(10-25)23-24/h2-7,18,25H,9-10H2,1H3
InChIKeyMZYISMGAWKSTOD-UHFFFAOYSA-N
XLogP2.93
TPSA88.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.34
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate?
The IUPAC name of [1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate (CID 135384414) is [1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate.
What is the SMILES notation for [1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate?
The canonical SMILES for [1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate is Cc1cccc(C#N)c1Cn1nc(CO)c2ccc(OC(=O)C(F)F)cc21.
What is the InChIKey of [1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate?
The InChIKey is MZYISMGAWKSTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O3/c1-11-3-2-4-12(8-22)15(11)9-24-17-7-13(27-19(26)18(20)21)5-6-14(17)16(10-25)23-24/h2-7,18,25H,9-10H2,1H3.
What are the key properties of [1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate?
[1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate has a molecular weight of 371.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(2-cyano-6-methylphenyl)methyl]-3-(hydroxymethyl)indazol-6-yl] 2,2-difluoroacetate is sourced from PubChem (CID 135384414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).