2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid

C19H13F2N3O3 — CID 118105410

IUPAC2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid
SMILESCc1nn(Cc2c(C#N)cccc2C=O)c2cc(C(F)(F)C(=O)O)ccc12
InChIInChI=1S/C19H13F2N3O3/c1-11-15-6-5-14(19(20,21)18(26)27)7-17(15)24(23-11)9-16-12(8-22)3-2-4-13(16)10-25/h2-7,10H,9H2,1H3,(H,26,27)
InChIKeyIDPAUSKCXCACCE-UHFFFAOYSA-N
MW369.33 g/mol
LogP3.25
Rot. Bonds5

About 2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid

2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid (PubChem CID 118105410) has the molecular formula C19H13F2N3O3 and a molecular weight of 369.33 g/mol. Its IUPAC name is 2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid
PubChem CID118105410
Molecular FormulaC19H13F2N3O3
Molecular Weight369.33 g/mol
Exact Mass369.09
IUPAC Name2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid
SMILESCc1nn(Cc2c(C#N)cccc2C=O)c2cc(C(F)(F)C(=O)O)ccc12
InChIInChI=1S/C19H13F2N3O3/c1-11-15-6-5-14(19(20,21)18(26)27)7-17(15)24(23-11)9-16-12(8-22)3-2-4-13(16)10-25/h2-7,10H,9H2,1H3,(H,26,27)
InChIKeyIDPAUSKCXCACCE-UHFFFAOYSA-N
XLogP3.25
TPSA95.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.33
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid (CID 118105410) is 2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid is Cc1nn(Cc2c(C#N)cccc2C=O)c2cc(C(F)(F)C(=O)O)ccc12.
What is the InChIKey of 2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid?
The InChIKey is IDPAUSKCXCACCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N3O3/c1-11-15-6-5-14(19(20,21)18(26)27)7-17(15)24(23-11)9-16-12(8-22)3-2-4-13(16)10-25/h2-7,10H,9H2,1H3,(H,26,27).
What are the key properties of 2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid?
2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid has a molecular weight of 369.33 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-cyano-6-formylphenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroacetic acid is sourced from PubChem (CID 118105410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).