4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2,6-difluorobenzoic acid

C29H23F4N3O5 — CID 158457448

IUPAC4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2,6-difluorobenzoic acid
SMILESCCOc1c(F)c(C(=O)O)c(F)c(OCC)c1-c1cn(-c2ccc(F)cc2F)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C29H23F4N3O5/c1-5-39-26-22(27(40-6-2)25(33)23(24(26)32)29(37)38)18-12-36(20-8-7-16(30)10-19(20)31)28-17(18)9-15(11-34-28)21-13(3)35-41-14(21)4/h7-12H,5-6H2,1-4H3,(H,37,38)
InChIKeyHETCMBJRFAQLJH-UHFFFAOYSA-N
MW569.51 g/mol
LogP7.02
Rot. Bonds8

About 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2,6-difluorobenzoic acid

4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2,6-difluorobenzoic acid (PubChem CID 158457448) has the molecular formula C29H23F4N3O5 and a molecular weight of 569.51 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]-3,5-diethoxy-2,6-difluorobenzoic 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]-3,5-diethoxy-2,6-difluorobenzoic acid
PubChem CID158457448
Molecular FormulaC29H23F4N3O5
Molecular Weight569.51 g/mol
Exact Mass569.16
IUPAC Name4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2,6-difluorobenzoic acid
SMILESCCOc1c(F)c(C(=O)O)c(F)c(OCC)c1-c1cn(-c2ccc(F)cc2F)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C29H23F4N3O5/c1-5-39-26-22(27(40-6-2)25(33)23(24(26)32)29(37)38)18-12-36(20-8-7-16(30)10-19(20)31)28-17(18)9-15(11-34-28)21-13(3)35-41-14(21)4/h7-12H,5-6H2,1-4H3,(H,37,38)
InChIKeyHETCMBJRFAQLJH-UHFFFAOYSA-N
XLogP7.02
TPSA99.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.51
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2,6-difluorobenzoic 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]-3,5-diethoxy-2,6-difluorobenzoic 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]-3,5-diethoxy-2,6-difluorobenzoic acid (CID 158457448) is 4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2,6-difluorobenzoic 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]-3,5-diethoxy-2,6-difluorobenzoic 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]-3,5-diethoxy-2,6-difluorobenzoic acid is CCOc1c(F)c(C(=O)O)c(F)c(OCC)c1-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]-3,5-diethoxy-2,6-difluorobenzoic acid?
The InChIKey is HETCMBJRFAQLJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F4N3O5/c1-5-39-26-22(27(40-6-2)25(33)23(24(26)32)29(37)38)18-12-36(20-8-7-16(30)10-19(20)31)28-17(18)9-15(11-34-28)21-13(3)35-41-14(21)4/h7-12H,5-6H2,1-4H3,(H,37,38).
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]-3,5-diethoxy-2,6-difluorobenzoic acid?
4-[1-(2,4-difluorophenyl)-5-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-diethoxy-2,6-difluorobenzoic acid has a molecular weight of 569.51 g/mol, XLogP of 7.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 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]-3,5-diethoxy-2,6-difluorobenzoic acid is sourced from PubChem (CID 158457448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).