[2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate

C20H16ClF2N3O2 — CID 158063796

IUPAC[2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate
SMILESCC(=O)OCC(F)(F)c1ccc2c(C)nn(Cc3c(Cl)cccc3C#N)c2c1
InChIInChI=1S/C20H16ClF2N3O2/c1-12-16-7-6-15(20(22,23)11-28-13(2)27)8-19(16)26(25-12)10-17-14(9-24)4-3-5-18(17)21/h3-8H,10-11H2,1-2H3
InChIKeyFKZBNAYKKSHNCK-UHFFFAOYSA-N
MW403.82 g/mol
LogP4.57
Rot. Bonds5

About [2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate

[2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate (PubChem CID 158063796) has the molecular formula C20H16ClF2N3O2 and a molecular weight of 403.82 g/mol. Its IUPAC name is [2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate.

Molecular Properties

Compound Name[2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate
PubChem CID158063796
Molecular FormulaC20H16ClF2N3O2
Molecular Weight403.82 g/mol
Exact Mass403.09
IUPAC Name[2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate
SMILESCC(=O)OCC(F)(F)c1ccc2c(C)nn(Cc3c(Cl)cccc3C#N)c2c1
InChIInChI=1S/C20H16ClF2N3O2/c1-12-16-7-6-15(20(22,23)11-28-13(2)27)8-19(16)26(25-12)10-17-14(9-24)4-3-5-18(17)21/h3-8H,10-11H2,1-2H3
InChIKeyFKZBNAYKKSHNCK-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 [2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate?
The IUPAC name of [2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate (CID 158063796) is [2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate.
What is the SMILES notation for [2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate?
The canonical SMILES for [2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate is CC(=O)OCC(F)(F)c1ccc2c(C)nn(Cc3c(Cl)cccc3C#N)c2c1.
What is the InChIKey of [2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate?
The InChIKey is FKZBNAYKKSHNCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16ClF2N3O2/c1-12-16-7-6-15(20(22,23)11-28-13(2)27)8-19(16)26(25-12)10-17-14(9-24)4-3-5-18(17)21/h3-8H,10-11H2,1-2H3.
What are the key properties of [2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate?
[2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate 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 [2-[1-[(2-chloro-6-cyanophenyl)methyl]-3-methylindazol-6-yl]-2,2-difluoroethyl] acetate is sourced from PubChem (CID 158063796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).