4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid

C26H17F4N3O4 — CID 157492008

IUPAC4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2-c1ccc(F)cc1
InChIInChI=1S/C26H17F4N3O4/c1-13-23(14(2)37-32-13)16-9-20-21(12-33(24(20)31-11-16)18-6-4-17(27)5-7-18)19-8-3-15(25(34)35)10-22(19)36-26(28,29)30/h3-12H,1-2H3,(H,34,35)
InChIKeyBXJSWXLZVQFMRE-UHFFFAOYSA-N
MW511.43 g/mol
LogP6.70
Rot. Bonds5

About 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (PubChem CID 157492008) has the molecular formula C26H17F4N3O4 and a molecular weight of 511.43 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
PubChem CID157492008
Molecular FormulaC26H17F4N3O4
Molecular Weight511.43 g/mol
Exact Mass511.12
IUPAC Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2-c1ccc(F)cc1
InChIInChI=1S/C26H17F4N3O4/c1-13-23(14(2)37-32-13)16-9-20-21(12-33(24(20)31-11-16)18-6-4-17(27)5-7-18)19-8-3-15(25(34)35)10-22(19)36-26(28,29)30/h3-12H,1-2H3,(H,34,35)
InChIKeyBXJSWXLZVQFMRE-UHFFFAOYSA-N
XLogP6.70
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.43
LogP ≤ 56.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (CID 157492008) is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)cn2-c1ccc(F)cc1.
What is the InChIKey of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is BXJSWXLZVQFMRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17F4N3O4/c1-13-23(14(2)37-32-13)16-9-20-21(12-33(24(20)31-11-16)18-6-4-17(27)5-7-18)19-8-3-15(25(34)35)10-22(19)36-26(28,29)30/h3-12H,1-2H3,(H,34,35).
What are the key properties of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 511.43 g/mol, XLogP of 6.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(4-fluorophenyl)pyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 157492008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).