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

C18H12ClF2N3O2 — CID 118105150

IUPAC2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid
SMILESCc1cccc(C#N)c1Cn1nc(Cl)c2ccc(C(F)(F)C(=O)O)cc21
InChIInChI=1S/C18H12ClF2N3O2/c1-10-3-2-4-11(8-22)14(10)9-24-15-7-12(18(20,21)17(25)26)5-6-13(15)16(19)23-24/h2-7H,9H2,1H3,(H,25,26)
InChIKeyMGWZICGAQOCADL-UHFFFAOYSA-N
MW375.76 g/mol
LogP4.09
Rot. Bonds4

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

2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid (PubChem CID 118105150) has the molecular formula C18H12ClF2N3O2 and a molecular weight of 375.76 g/mol. Its IUPAC name is 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid.

Molecular Properties

Compound Name2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid
PubChem CID118105150
Molecular FormulaC18H12ClF2N3O2
Molecular Weight375.76 g/mol
Exact Mass375.06
IUPAC Name2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid
SMILESCc1cccc(C#N)c1Cn1nc(Cl)c2ccc(C(F)(F)C(=O)O)cc21
InChIInChI=1S/C18H12ClF2N3O2/c1-10-3-2-4-11(8-22)14(10)9-24-15-7-12(18(20,21)17(25)26)5-6-13(15)16(19)23-24/h2-7H,9H2,1H3,(H,25,26)
InChIKeyMGWZICGAQOCADL-UHFFFAOYSA-N
XLogP4.09
TPSA78.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.76
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid?
The IUPAC name of 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid (CID 118105150) is 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid.
What is the SMILES notation for 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid?
The canonical SMILES for 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid is Cc1cccc(C#N)c1Cn1nc(Cl)c2ccc(C(F)(F)C(=O)O)cc21.
What is the InChIKey of 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid?
The InChIKey is MGWZICGAQOCADL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClF2N3O2/c1-10-3-2-4-11(8-22)14(10)9-24-15-7-12(18(20,21)17(25)26)5-6-13(15)16(19)23-24/h2-7H,9H2,1H3,(H,25,26).
What are the key properties of 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid?
2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid has a molecular weight of 375.76 g/mol, XLogP of 4.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-chloro-1-[(2-cyano-6-methylphenyl)methyl]indazol-6-yl]-2,2-difluoroacetic acid is sourced from PubChem (CID 118105150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).