4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid

C26H14ClF4N3O4 — CID 73295425

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESCc1cnc(-c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)o1
InChIInChI=1S/C26H14ClF4N3O4/c1-12-11-32-23(38-12)13-5-8-16-20(10-13)34(24(35)21-17(26(29,30)31)3-2-4-18(21)27)33-22(16)15-7-6-14(25(36)37)9-19(15)28/h2-11H,1H3,(H,36,37)
InChIKeySQPYZFSEMVSKBI-UHFFFAOYSA-N
MW543.86 g/mol
LogP6.86
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73295425) has the molecular formula C26H14ClF4N3O4 and a molecular weight of 543.86 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid
PubChem CID73295425
Molecular FormulaC26H14ClF4N3O4
Molecular Weight543.86 g/mol
Exact Mass543.06
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESCc1cnc(-c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)o1
InChIInChI=1S/C26H14ClF4N3O4/c1-12-11-32-23(38-12)13-5-8-16-20(10-13)34(24(35)21-17(26(29,30)31)3-2-4-18(21)27)33-22(16)15-7-6-14(25(36)37)9-19(15)28/h2-11H,1H3,(H,36,37)
InChIKeySQPYZFSEMVSKBI-UHFFFAOYSA-N
XLogP6.86
TPSA98.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.86
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid (CID 73295425) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid is Cc1cnc(-c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)o1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is SQPYZFSEMVSKBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF4N3O4/c1-12-11-32-23(38-12)13-5-8-16-20(10-13)34(24(35)21-17(26(29,30)31)3-2-4-18(21)27)33-22(16)15-7-6-14(25(36)37)9-19(15)28/h2-11H,1H3,(H,36,37).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 543.86 g/mol, XLogP of 6.86, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73295425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).