4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid

C27H20F3N3O4 — CID 158063502

IUPAC4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid
SMILESCCOc1cc(C(=O)O)c(F)cc1-c1cn(-c2ccc(F)cc2F)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C27H20F3N3O4/c1-4-36-24-10-19(27(34)35)21(29)9-17(24)20-12-33(23-6-5-16(28)8-22(23)30)26-18(20)7-15(11-31-26)25-13(2)32-37-14(25)3/h5-12H,4H2,1-3H3,(H,34,35)
InChIKeyFKYCJYHISBQQLH-UHFFFAOYSA-N
MW507.47 g/mol
LogP6.48
Rot. Bonds6

About 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid

4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid (PubChem CID 158063502) has the molecular formula C27H20F3N3O4 and a molecular weight of 507.47 g/mol. Its IUPAC name is 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid
PubChem CID158063502
Molecular FormulaC27H20F3N3O4
Molecular Weight507.47 g/mol
Exact Mass507.14
IUPAC Name4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid
SMILESCCOc1cc(C(=O)O)c(F)cc1-c1cn(-c2ccc(F)cc2F)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C27H20F3N3O4/c1-4-36-24-10-19(27(34)35)21(29)9-17(24)20-12-33(23-6-5-16(28)8-22(23)30)26-18(20)7-15(11-31-26)25-13(2)32-37-14(25)3/h5-12H,4H2,1-3H3,(H,34,35)
InChIKeyFKYCJYHISBQQLH-UHFFFAOYSA-N
XLogP6.48
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500507.47
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid?
The IUPAC name of 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid (CID 158063502) is 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid.
What is the SMILES notation for 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid?
The canonical SMILES for 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid is CCOc1cc(C(=O)O)c(F)cc1-c1cn(-c2ccc(F)cc2F)c2ncc(-c3c(C)noc3C)cc12.
What is the InChIKey of 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid?
The InChIKey is FKYCJYHISBQQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H20F3N3O4/c1-4-36-24-10-19(27(34)35)21(29)9-17(24)20-12-33(23-6-5-16(28)8-22(23)30)26-18(20)7-15(11-31-26)25-13(2)32-37-14(25)3/h5-12H,4H2,1-3H3,(H,34,35).
What are the key properties of 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid?
4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid has a molecular weight of 507.47 g/mol, XLogP of 6.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-5-ethoxy-2-fluorobenzoic acid is sourced from PubChem (CID 158063502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).