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

C25H14ClF4N5O3 — CID 90038293

IUPACmethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ncn[nH]4)ccc23)c(F)c1
InChIInChI=1S/C25H14ClF4N5O3/c1-38-24(37)13-6-7-14(18(27)9-13)21-15-8-5-12(22-31-11-32-33-22)10-19(15)35(34-21)23(36)20-16(25(28,29)30)3-2-4-17(20)26/h2-11H,1H3,(H,31,32,33)
InChIKeyQOIPLLCQYCDEJQ-UHFFFAOYSA-N
MW543.86 g/mol
LogP5.77
Rot. Bonds4

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

methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate (PubChem CID 90038293) has the molecular formula C25H14ClF4N5O3 and a molecular weight of 543.86 g/mol. Its IUPAC name is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate.

Molecular Properties

Compound Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate
PubChem CID90038293
Molecular FormulaC25H14ClF4N5O3
Molecular Weight543.86 g/mol
Exact Mass543.07
IUPAC Namemethyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate
SMILESCOC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ncn[nH]4)ccc23)c(F)c1
InChIInChI=1S/C25H14ClF4N5O3/c1-38-24(37)13-6-7-14(18(27)9-13)21-15-8-5-12(22-31-11-32-33-22)10-19(15)35(34-21)23(36)20-16(25(28,29)30)3-2-4-17(20)26/h2-11H,1H3,(H,31,32,33)
InChIKeyQOIPLLCQYCDEJQ-UHFFFAOYSA-N
XLogP5.77
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.86
LogP ≤ 55.77
H-Bond Donors ≤ 51
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-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
The IUPAC name of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate (CID 90038293) is methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate.
What is the SMILES notation for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
The canonical SMILES for methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate is COC(=O)c1ccc(-c2nn(C(=O)c3c(Cl)cccc3C(F)(F)F)c3cc(-c4ncn[nH]4)ccc23)c(F)c1.
What is the InChIKey of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
The InChIKey is QOIPLLCQYCDEJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H14ClF4N5O3/c1-38-24(37)13-6-7-14(18(27)9-13)21-15-8-5-12(22-31-11-32-33-22)10-19(15)35(34-21)23(36)20-16(25(28,29)30)3-2-4-17(20)26/h2-11H,1H3,(H,31,32,33).
What are the key properties of methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate?
methyl 4-[1-[2-chloro-6-(trifluoromethyl)benzoyl]-6-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate has a molecular weight of 543.86 g/mol, XLogP of 5.77, 4 rotatable bonds, 1 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-(1H-1,2,4-triazol-5-yl)indazol-3-yl]-3-fluorobenzoate is sourced from PubChem (CID 90038293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).