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

C29H18ClF4N3O6 — CID 90039300

IUPACmethyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ncc(COC(C)=O)o4)ccc23)c(F)c1
InChIInChI=1S/C29H18ClF4N3O6/c1-14(38)42-13-17-12-35-26(43-17)15-6-9-19-23(11-15)37(27(39)24-20(29(32,33)34)4-3-5-21(24)30)36-25(19)18-8-7-16(10-22(18)31)28(40)41-2/h3-12H,13H2,1-2H3
InChIKeyGZCRXLQGJZPRMV-UHFFFAOYSA-N
MW615.92 g/mol
LogP6.71
Rot. Bonds6

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

methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate (PubChem CID 90039300) has the molecular formula C29H18ClF4N3O6 and a molecular weight of 615.92 g/mol. Its IUPAC name is methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate
PubChem CID90039300
Molecular FormulaC29H18ClF4N3O6
Molecular Weight615.92 g/mol
Exact Mass615.08
IUPAC Namemethyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ncc(COC(C)=O)o4)ccc23)c(F)c1
InChIInChI=1S/C29H18ClF4N3O6/c1-14(38)42-13-17-12-35-26(43-17)15-6-9-19-23(11-15)37(27(39)24-20(29(32,33)34)4-3-5-21(24)30)36-25(19)18-8-7-16(10-22(18)31)28(40)41-2/h3-12H,13H2,1-2H3
InChIKeyGZCRXLQGJZPRMV-UHFFFAOYSA-N
XLogP6.71
TPSA113.52 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.92
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Related Compounds

methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1,3-oxazol-2-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038542
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(2-oxo-3H-1,3,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90039090
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038962
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
CID 90039224
[1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane
CID 144574876
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoic acid
CID 73295591
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate
CID 90039069
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 118285943
methyl 4-[6-(aminomethyl)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]benzoate
CID 90039032
4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
CID 138752730
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(cyclopropanecarbonyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 90038371
4-[6-(carboxymethylamino)-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoic acid
CID 118288251

Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate (CID 90039300) is methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ncc(COC(C)=O)o4)ccc23)c(F)c1.
What is the InChIKey of methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate?
The InChIKey is GZCRXLQGJZPRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H18ClF4N3O6/c1-14(38)42-13-17-12-35-26(43-17)15-6-9-19-23(11-15)37(27(39)24-20(29(32,33)34)4-3-5-21(24)30)36-25(19)18-8-7-16(10-22(18)31)28(40)41-2/h3-12H,13H2,1-2H3.
What are the key properties of methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate?
methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate has a molecular weight of 615.92 g/mol, XLogP of 6.71, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 90039300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).