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

C26H18ClFN4O4 — CID 118285943

IUPACmethyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(C)cccc3Cl)c3cc(-c4nc(C)no4)ccc23)c(F)c1
InChIInChI=1S/C26H18ClFN4O4/c1-13-5-4-6-19(27)22(13)25(33)32-21-12-15(24-29-14(2)31-36-24)7-10-18(21)23(30-32)17-9-8-16(11-20(17)28)26(34)35-3/h4-12H,1-3H3
InChIKeyQTWLGHNIKGQMFU-UHFFFAOYSA-N
MW504.91 g/mol
LogP5.64
Rot. Bonds4

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

methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate (PubChem CID 118285943) has the molecular formula C26H18ClFN4O4 and a molecular weight of 504.91 g/mol. Its IUPAC name is methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
PubChem CID118285943
Molecular FormulaC26H18ClFN4O4
Molecular Weight504.91 g/mol
Exact Mass504.10
IUPAC Namemethyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(C)cccc3Cl)c3cc(-c4nc(C)no4)ccc23)c(F)c1
InChIInChI=1S/C26H18ClFN4O4/c1-13-5-4-6-19(27)22(13)25(33)32-21-12-15(24-29-14(2)31-36-24)7-10-18(21)23(30-32)17-9-8-16(11-20(17)28)26(34)35-3/h4-12H,1-3H3
InChIKeyQTWLGHNIKGQMFU-UHFFFAOYSA-N
XLogP5.64
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.91
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate
CID 90038962
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-(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-methylbenzoyl)-6-ethynylindazol-3-yl]benzoate
CID 118285941
methyl 4-[6-[5-(acetyloxymethyl)-1,3-oxazol-2-yl]-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate
CID 90039300
[1-[2-chloro-6-(trifluoromethyl)benzoyl]-3-(2-fluoro-4-methoxycarbonylphenyl)indazol-6-yl]boronic acid;ethane
CID 144574876
methyl 4-[1-(2,6-dichlorobenzoyl)pyrazolo[5,4-b]pyridin-3-yl]-3-fluorobenzoate
CID 122458000
[2-chloro-6-(trifluoromethyl)phenyl]-[3-ethyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-1-yl]methanone
CID 123767013
methyl 4-[1-(4-bromo-2-chloro-6-methylbenzoyl)pyrazolo[4,3-b]pyridin-3-yl]-3-fluorobenzoate
CID 90041617
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(5-methyl-1,3-oxazol-2-yl)indazol-3-yl]benzoate
CID 90039224
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-[dimethylamino(ethylsulfanyl)methyl]indazol-3-yl]-3-fluorobenzoate
CID 90039069

Frequently Asked Questions

What is the IUPAC name of methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate (CID 118285943) is methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(C)cccc3Cl)c3cc(-c4nc(C)no4)ccc23)c(F)c1.
What is the InChIKey of methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
The InChIKey is QTWLGHNIKGQMFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN4O4/c1-13-5-4-6-19(27)22(13)25(33)32-21-12-15(24-29-14(2)31-36-24)7-10-18(21)23(30-32)17-9-8-16(11-20(17)28)26(34)35-3/h4-12H,1-3H3.
What are the key properties of methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate has a molecular weight of 504.91 g/mol, XLogP of 5.64, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[1-(2-chloro-6-methylbenzoyl)-6-(3-methyl-1,2,4-oxadiazol-5-yl)indazol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 118285943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).