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

C27H17ClF4N4O3 — CID 90038657

IUPACmethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4cn(C)cn4)ccc23)c(F)c1
InChIInChI=1S/C27H17ClF4N4O3/c1-35-12-21(33-13-35)14-6-9-17-22(11-14)36(25(37)23-18(27(30,31)32)4-3-5-19(23)28)34-24(17)16-8-7-15(10-20(16)29)26(38)39-2/h3-13H,1-2H3
InChIKeyOUSLHOYEQKSPSV-UHFFFAOYSA-N
MW556.90 g/mol
LogP6.39
Rot. Bonds4

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

methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate (PubChem CID 90038657) has the molecular formula C27H17ClF4N4O3 and a molecular weight of 556.90 g/mol. Its IUPAC name is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate
PubChem CID90038657
Molecular FormulaC27H17ClF4N4O3
Molecular Weight556.90 g/mol
Exact Mass556.09
IUPAC Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4cn(C)cn4)ccc23)c(F)c1
InChIInChI=1S/C27H17ClF4N4O3/c1-35-12-21(33-13-35)14-6-9-17-22(11-14)36(25(37)23-18(27(30,31)32)4-3-5-19(23)28)34-24(17)16-8-7-15(10-20(16)29)26(38)39-2/h3-13H,1-2H3
InChIKeyOUSLHOYEQKSPSV-UHFFFAOYSA-N
XLogP6.39
TPSA79.01 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.90
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate (CID 90038657) is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4cn(C)cn4)ccc23)c(F)c1.
What is the InChIKey of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate?
The InChIKey is OUSLHOYEQKSPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17ClF4N4O3/c1-35-12-21(33-13-35)14-6-9-17-22(11-14)36(25(37)23-18(27(30,31)32)4-3-5-19(23)28)34-24(17)16-8-7-15(10-20(16)29)26(38)39-2/h3-13H,1-2H3.
What are the key properties of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate?
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate has a molecular weight of 556.90 g/mol, XLogP of 6.39, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1-methylimidazol-4-yl)indazol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 90038657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).