4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid

C26H15ClF4N4O3 — CID 73334735

IUPAC4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESCn1cnc(-c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)c1
InChIInChI=1S/C26H15ClF4N4O3/c1-34-11-20(32-12-34)13-5-8-16-21(10-13)35(24(36)22-17(26(29,30)31)3-2-4-18(22)27)33-23(16)15-7-6-14(25(37)38)9-19(15)28/h2-12H,1H3,(H,37,38)
InChIKeyFLOCZDVOIMRSCY-UHFFFAOYSA-N
MW542.88 g/mol
LogP6.30
Rot. Bonds4

About 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid

4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid (PubChem CID 73334735) has the molecular formula C26H15ClF4N4O3 and a molecular weight of 542.88 g/mol. Its IUPAC name is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid
PubChem CID73334735
Molecular FormulaC26H15ClF4N4O3
Molecular Weight542.88 g/mol
Exact Mass542.08
IUPAC Name4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid
SMILESCn1cnc(-c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)c1
InChIInChI=1S/C26H15ClF4N4O3/c1-34-11-20(32-12-34)13-5-8-16-21(10-13)35(24(36)22-17(26(29,30)31)3-2-4-18(22)27)33-23(16)15-7-6-14(25(37)38)9-19(15)28/h2-12H,1H3,(H,37,38)
InChIKeyFLOCZDVOIMRSCY-UHFFFAOYSA-N
XLogP6.30
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.88
LogP ≤ 56.30
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-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid?
The IUPAC name of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid (CID 73334735) is 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid.
What is the SMILES notation for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid?
The canonical SMILES for 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid is Cn1cnc(-c2ccc3c(-c4ccc(C(=O)O)cc4F)nn(C(=O)c4c(Cl)cccc4C(F)(F)F)c3c2)c1.
What is the InChIKey of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid?
The InChIKey is FLOCZDVOIMRSCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H15ClF4N4O3/c1-34-11-20(32-12-34)13-5-8-16-21(10-13)35(24(36)22-17(26(29,30)31)3-2-4-18(22)27)33-23(16)15-7-6-14(25(37)38)9-19(15)28/h2-12H,1H3,(H,37,38).
What are the key properties of 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid?
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid has a molecular weight of 542.88 g/mol, XLogP of 6.30, 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-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoic acid is sourced from PubChem (CID 73334735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).