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

C28H30FN3O6 — CID 157159897

IUPAC4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid
SMILESCCOc1cc(C(=O)O)c(F)c(OCC)c1-c1cn(C2CCOCC2)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C28H30FN3O6/c1-5-36-22-12-20(28(33)34)25(29)26(37-6-2)24(22)21-14-32(18-7-9-35-10-8-18)27-19(21)11-17(13-30-27)23-15(3)31-38-16(23)4/h11-14,18H,5-10H2,1-4H3,(H,33,34)
InChIKeyAMGBEDARHNYXAT-UHFFFAOYSA-N
MW523.56 g/mol
LogP5.96
Rot. Bonds8

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

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid (PubChem CID 157159897) has the molecular formula C28H30FN3O6 and a molecular weight of 523.56 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid
PubChem CID157159897
Molecular FormulaC28H30FN3O6
Molecular Weight523.56 g/mol
Exact Mass523.21
IUPAC Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid
SMILESCCOc1cc(C(=O)O)c(F)c(OCC)c1-c1cn(C2CCOCC2)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C28H30FN3O6/c1-5-36-22-12-20(28(33)34)25(29)26(37-6-2)24(22)21-14-32(18-7-9-35-10-8-18)27-19(21)11-17(13-30-27)23-15(3)31-38-16(23)4/h11-14,18H,5-10H2,1-4H3,(H,33,34)
InChIKeyAMGBEDARHNYXAT-UHFFFAOYSA-N
XLogP5.96
TPSA108.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.56
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid?
The IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid (CID 157159897) is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid.
What is the SMILES notation for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid?
The canonical SMILES for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid is CCOc1cc(C(=O)O)c(F)c(OCC)c1-c1cn(C2CCOCC2)c2ncc(-c3c(C)noc3C)cc12.
What is the InChIKey of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid?
The InChIKey is AMGBEDARHNYXAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FN3O6/c1-5-36-22-12-20(28(33)34)25(29)26(37-6-2)24(22)21-14-32(18-7-9-35-10-8-18)27-19(21)11-17(13-30-27)23-15(3)31-38-16(23)4/h11-14,18H,5-10H2,1-4H3,(H,33,34).
What are the key properties of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid?
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid has a molecular weight of 523.56 g/mol, XLogP of 5.96, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2-fluorobenzoic acid is sourced from PubChem (CID 157159897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).