4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid

C21H13Cl2F3N2O3 — CID 122454732

IUPAC4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(=O)c3c(Cl)cccc3Cl)c3c2C(F)(F)CCC3)c(F)c1
InChIInChI=1S/C21H13Cl2F3N2O3/c22-12-4-1-5-13(23)16(12)18(29)17-11-3-2-8-21(25,26)19(11)28(27-17)15-7-6-10(20(30)31)9-14(15)24/h1,4-7,9H,2-3,8H2,(H,30,31)
InChIKeyHEUVLRBALKMVRJ-UHFFFAOYSA-N
MW469.25 g/mol
LogP5.68
Rot. Bonds4

About 4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid

4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid (PubChem CID 122454732) has the molecular formula C21H13Cl2F3N2O3 and a molecular weight of 469.25 g/mol. Its IUPAC name is 4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid
PubChem CID122454732
Molecular FormulaC21H13Cl2F3N2O3
Molecular Weight469.25 g/mol
Exact Mass468.03
IUPAC Name4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid
SMILESO=C(O)c1ccc(-n2nc(C(=O)c3c(Cl)cccc3Cl)c3c2C(F)(F)CCC3)c(F)c1
InChIInChI=1S/C21H13Cl2F3N2O3/c22-12-4-1-5-13(23)16(12)18(29)17-11-3-2-8-21(25,26)19(11)28(27-17)15-7-6-10(20(30)31)9-14(15)24/h1,4-7,9H,2-3,8H2,(H,30,31)
InChIKeyHEUVLRBALKMVRJ-UHFFFAOYSA-N
XLogP5.68
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.25
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid with MolForge

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Related Compounds

4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-1-yl]-3-fluorobenzoic acid
CID 118142070
4-[5-(2-chloro-6-methylbenzoyl)-3,4-dihydro-2H-pyrano[2,3-b]pyrrol-7-yl]-3-fluorobenzoic acid
CID 122454553
3-fluoro-4-pyrrolidin-1-ylbenzoic acid
CID 28604177
1-(4-chloro-2-fluorophenyl)-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxylic acid
CID 61287059
4-chloro-3-fluorobenzoic acid
CID 2736536
4-(3,3-difluoropiperidin-1-yl)-3-fluorobenzoic acid
CID 138986330
4-[3-(2-chloro-6-methylbenzoyl)-5,5a,6,6a-tetrahydro-4H-cyclopropa[g]indol-1-yl]-3-fluorobenzoic acid
CID 122454778
4-[1-(2-chloro-6-morpholin-4-ylbenzoyl)-4,5,6,7-tetrahydroindazol-3-yl]-3-fluorobenzoic acid
CID 122454797
1-(2,3-dichlorophenyl)-4,5,6,7-tetrahydroindazole-3-carboxylic acid
CID 16778003
4-[3-[2-chloro-6-(trifluoromethyl)benzoyl]-4-fluoroindol-1-yl]-3-fluorobenzoic acid
CID 155564665
8,8-difluoro-6,7-dihydro-5H-naphthalene-2-carboxylic acid
CID 84678898
4-(2,6-dichlorophenyl)-3-fluorobenzoic acid
CID 119008734

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid (CID 122454732) is 4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid is O=C(O)c1ccc(-n2nc(C(=O)c3c(Cl)cccc3Cl)c3c2C(F)(F)CCC3)c(F)c1.
What is the InChIKey of 4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid?
The InChIKey is HEUVLRBALKMVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13Cl2F3N2O3/c22-12-4-1-5-13(23)16(12)18(29)17-11-3-2-8-21(25,26)19(11)28(27-17)15-7-6-10(20(30)31)9-14(15)24/h1,4-7,9H,2-3,8H2,(H,30,31).
What are the key properties of 4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid?
4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid has a molecular weight of 469.25 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2,6-dichlorobenzoyl)-7,7-difluoro-5,6-dihydro-4H-indazol-1-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 122454732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).