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

C20H16ClF2N3O2 — CID 118120861

IUPACethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc2c(Cl)nn(Cc3c(C)cccc3C#N)c2c1
InChIInChI=1S/C20H16ClF2N3O2/c1-3-28-19(27)20(22,23)14-7-8-15-17(9-14)26(25-18(15)21)11-16-12(2)5-4-6-13(16)10-24/h4-9H,3,11H2,1-2H3
InChIKeyOIHMWDLMMNFBGK-UHFFFAOYSA-N
MW403.82 g/mol
LogP4.57
Rot. Bonds5

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

ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate (PubChem CID 118120861) has the molecular formula C20H16ClF2N3O2 and a molecular weight of 403.82 g/mol. Its IUPAC name is ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate.

Molecular Properties

Compound Nameethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate
PubChem CID118120861
Molecular FormulaC20H16ClF2N3O2
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Nameethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate
SMILESCCOC(=O)C(F)(F)c1ccc2c(Cl)nn(Cc3c(C)cccc3C#N)c2c1
InChIInChI=1S/C20H16ClF2N3O2/c1-3-28-19(27)20(22,23)14-7-8-15-17(9-14)26(25-18(15)21)11-16-12(2)5-4-6-13(16)10-24/h4-9H,3,11H2,1-2H3
InChIKeyOIHMWDLMMNFBGK-UHFFFAOYSA-N
XLogP4.57
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.82
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate?
The IUPAC name of ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate (CID 118120861) is ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate.
What is the SMILES notation for ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate?
The canonical SMILES for ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate is CCOC(=O)C(F)(F)c1ccc2c(Cl)nn(Cc3c(C)cccc3C#N)c2c1.
What is the InChIKey of ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate?
The InChIKey is OIHMWDLMMNFBGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O2/c1-3-28-19(27)20(22,23)14-7-8-15-17(9-14)26(25-18(15)21)11-16-12(2)5-4-6-13(16)10-24/h4-9H,3,11H2,1-2H3.
What are the key properties of ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate?
ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate has a molecular weight of 403.82 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetate is sourced from PubChem (CID 118120861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).