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

C24H14ClF4N3O4 — CID 90038522

IUPACmethyl 4-[6-carbamoyl-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(N)=O)ccc23)c(F)c1
InChIInChI=1S/C24H14ClF4N3O4/c1-36-23(35)12-6-7-13(17(26)9-12)20-14-8-5-11(21(30)33)10-18(14)32(31-20)22(34)19-15(24(27,28)29)3-2-4-16(19)25/h2-10H,1H3,(H2,30,33)
InChIKeyGJWYLFKMBGJBLK-UHFFFAOYSA-N
MW519.84 g/mol
LogP5.09
Rot. Bonds4

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

methyl 4-[6-carbamoyl-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate (PubChem CID 90038522) has the molecular formula C24H14ClF4N3O4 and a molecular weight of 519.84 g/mol. Its IUPAC name is methyl 4-[6-carbamoyl-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[6-carbamoyl-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate
PubChem CID90038522
Molecular FormulaC24H14ClF4N3O4
Molecular Weight519.84 g/mol
Exact Mass519.06
IUPAC Namemethyl 4-[6-carbamoyl-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(C(N)=O)ccc23)c(F)c1
InChIInChI=1S/C24H14ClF4N3O4/c1-36-23(35)12-6-7-13(17(26)9-12)20-14-8-5-11(21(30)33)10-18(14)32(31-20)22(34)19-15(24(27,28)29)3-2-4-16(19)25/h2-10H,1H3,(H2,30,33)
InChIKeyGJWYLFKMBGJBLK-UHFFFAOYSA-N
XLogP5.09
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.84
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[6-carbamoyl-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[6-carbamoyl-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate (CID 90038522) is methyl 4-[6-carbamoyl-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[6-carbamoyl-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[6-carbamoyl-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(C(N)=O)ccc23)c(F)c1.
What is the InChIKey of methyl 4-[6-carbamoyl-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate?
The InChIKey is GJWYLFKMBGJBLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H14ClF4N3O4/c1-36-23(35)12-6-7-13(17(26)9-12)20-14-8-5-11(21(30)33)10-18(14)32(31-20)22(34)19-15(24(27,28)29)3-2-4-16(19)25/h2-10H,1H3,(H2,30,33).
What are the key properties of methyl 4-[6-carbamoyl-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate?
methyl 4-[6-carbamoyl-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate has a molecular weight of 519.84 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[6-carbamoyl-1-[2-chloro-6-(trifluoromethyl)benzoyl]indazol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 90038522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).