methyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate

C26H23F3N2O4S — CID 71059837

IUPACmethyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cc3cc(C(F)(F)F)cnc3n2S(=O)(=O)c2cccc(C(C)C)c2)cc1
InChIInChI=1S/C26H23F3N2O4S/c1-16(2)19-5-4-6-23(14-19)36(33,34)31-22(11-17-7-9-18(10-8-17)25(32)35-3)13-20-12-21(26(27,28)29)15-30-24(20)31/h4-10,12-16H,11H2,1-3H3
InChIKeyZJQSACHVIMSMHB-UHFFFAOYSA-N
MW516.54 g/mol
LogP5.79
Rot. Bonds6

About methyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate

methyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate (PubChem CID 71059837) has the molecular formula C26H23F3N2O4S and a molecular weight of 516.54 g/mol. Its IUPAC name is methyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate
PubChem CID71059837
Molecular FormulaC26H23F3N2O4S
Molecular Weight516.54 g/mol
Exact Mass516.13
IUPAC Namemethyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cc2cc3cc(C(F)(F)F)cnc3n2S(=O)(=O)c2cccc(C(C)C)c2)cc1
InChIInChI=1S/C26H23F3N2O4S/c1-16(2)19-5-4-6-23(14-19)36(33,34)31-22(11-17-7-9-18(10-8-17)25(32)35-3)13-20-12-21(26(27,28)29)15-30-24(20)31/h4-10,12-16H,11H2,1-3H3
InChIKeyZJQSACHVIMSMHB-UHFFFAOYSA-N
XLogP5.79
TPSA78.26 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.54
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate (CID 71059837) is methyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate is COC(=O)c1ccc(Cc2cc3cc(C(F)(F)F)cnc3n2S(=O)(=O)c2cccc(C(C)C)c2)cc1.
What is the InChIKey of methyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate?
The InChIKey is ZJQSACHVIMSMHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F3N2O4S/c1-16(2)19-5-4-6-23(14-19)36(33,34)31-22(11-17-7-9-18(10-8-17)25(32)35-3)13-20-12-21(26(27,28)29)15-30-24(20)31/h4-10,12-16H,11H2,1-3H3.
What are the key properties of methyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate?
methyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate has a molecular weight of 516.54 g/mol, XLogP of 5.79, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[1-(3-propan-2-ylphenyl)sulfonyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-2-yl]methyl]benzoate is sourced from PubChem (CID 71059837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).