4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid

C25H16ClFN4O4 — CID 118285942

IUPAC4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESCc1noc(-c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(C)cccc4Cl)c3c2)n1
InChIInChI=1S/C25H16ClFN4O4/c1-12-4-3-5-18(26)21(12)24(32)31-20-11-14(23-28-13(2)30-35-23)6-9-17(20)22(29-31)16-8-7-15(25(33)34)10-19(16)27/h3-11H,1-2H3,(H,33,34)
InChIKeyDIIUGLGKBGINRY-UHFFFAOYSA-N
MW490.88 g/mol
LogP5.55
Rot. Bonds4

About 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid

4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 118285942) has the molecular formula C25H16ClFN4O4 and a molecular weight of 490.88 g/mol. Its IUPAC name is 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
PubChem CID118285942
Molecular FormulaC25H16ClFN4O4
Molecular Weight490.88 g/mol
Exact Mass490.08
IUPAC Name4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESCc1noc(-c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(C)cccc4Cl)c3c2)n1
InChIInChI=1S/C25H16ClFN4O4/c1-12-4-3-5-18(26)21(12)24(32)31-20-11-14(23-28-13(2)30-35-23)6-9-17(20)22(29-31)16-8-7-15(25(33)34)10-19(16)27/h3-11H,1-2H3,(H,33,34)
InChIKeyDIIUGLGKBGINRY-UHFFFAOYSA-N
XLogP5.55
TPSA111.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.88
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid (CID 118285942) is 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid is Cc1noc(-c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(C)cccc4Cl)c3c2)n1.
What is the InChIKey of 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is DIIUGLGKBGINRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN4O4/c1-12-4-3-5-18(26)21(12)24(32)31-20-11-14(23-28-13(2)30-35-23)6-9-17(20)22(29-31)16-8-7-15(25(33)34)10-19(16)27/h3-11H,1-2H3,(H,33,34).
What are the key properties of 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid?
4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 490.88 g/mol, XLogP of 5.55, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 118285942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).