methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate

C21H16F3N3O4 — CID 155194920

IUPACmethyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(-c2c[nH]c3ncc(-c4c(C)noc4C)cc23)c(OC(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O4/c1-10-18(11(2)31-27-10)13-6-15-16(9-26-19(15)25-8-13)14-5-4-12(20(28)29-3)7-17(14)30-21(22,23)24/h4-9H,1-3H3,(H,25,26)
InChIKeyVKCZPTQNJLMNOR-UHFFFAOYSA-N
MW431.37 g/mol
LogP5.19
Rot. Bonds4

About methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate

methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate (PubChem CID 155194920) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
PubChem CID155194920
Molecular FormulaC21H16F3N3O4
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Namemethyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate
SMILESCOC(=O)c1ccc(-c2c[nH]c3ncc(-c4c(C)noc4C)cc23)c(OC(F)(F)F)c1
InChIInChI=1S/C21H16F3N3O4/c1-10-18(11(2)31-27-10)13-6-15-16(9-26-19(15)25-8-13)14-5-4-12(20(28)29-3)7-17(14)30-21(22,23)24/h4-9H,1-3H3,(H,25,26)
InChIKeyVKCZPTQNJLMNOR-UHFFFAOYSA-N
XLogP5.19
TPSA90.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500431.37
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate with MolForge

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Related Compounds

CID 90395752
CID 90395752
CID 90395619
CID 90395619
CID 145966193
CID 145966193
CID 145974859
CID 145974859
CID 86267709
CID 86267709
CID 90395611
CID 90395611
CID 90395622
CID 90395622
CID 90395625
CID 90395625
CID 90395631
CID 90395631
CID 90395720
CID 90395720
CID 90395721
CID 90395721
CID 90395722
CID 90395722

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?
The IUPAC name of methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate (CID 155194920) is methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate.
What is the SMILES notation for methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?
The canonical SMILES for methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate is COC(=O)c1ccc(-c2c[nH]c3ncc(-c4c(C)noc4C)cc23)c(OC(F)(F)F)c1.
What is the InChIKey of methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?
The InChIKey is VKCZPTQNJLMNOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c1-10-18(11(2)31-27-10)13-6-15-16(9-26-19(15)25-8-13)14-5-4-12(20(28)29-3)7-17(14)30-21(22,23)24/h4-9H,1-3H3,(H,25,26).
What are the key properties of methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate?
methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate has a molecular weight of 431.37 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1H-pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoate is sourced from PubChem (CID 155194920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).