3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid

C27H21F2N3O4 — CID 159744220

IUPAC3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OCC(F)F)cn2-c1ccccc1
InChIInChI=1S/C27H21F2N3O4/c1-15-25(16(2)36-31-15)18-10-21-22(13-32(26(21)30-12-18)19-6-4-3-5-7-19)20-9-8-17(27(33)34)11-23(20)35-14-24(28)29/h3-13,24H,14H2,1-2H3,(H,33,34)
InChIKeyNCVLNOKBKDVZIW-UHFFFAOYSA-N
MW489.48 g/mol
LogP6.31
Rot. Bonds7

About 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid

3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 159744220) has the molecular formula C27H21F2N3O4 and a molecular weight of 489.48 g/mol. Its IUPAC name is 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID159744220
Molecular FormulaC27H21F2N3O4
Molecular Weight489.48 g/mol
Exact Mass489.15
IUPAC Name3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OCC(F)F)cn2-c1ccccc1
InChIInChI=1S/C27H21F2N3O4/c1-15-25(16(2)36-31-15)18-10-21-22(13-32(26(21)30-12-18)19-6-4-3-5-7-19)20-9-8-17(27(33)34)11-23(20)35-14-24(28)29/h3-13,24H,14H2,1-2H3,(H,33,34)
InChIKeyNCVLNOKBKDVZIW-UHFFFAOYSA-N
XLogP6.31
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.48
LogP ≤ 56.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The IUPAC name of 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 159744220) is 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid.
What is the SMILES notation for 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The canonical SMILES for 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OCC(F)F)cn2-c1ccccc1.
What is the InChIKey of 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is NCVLNOKBKDVZIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N3O4/c1-15-25(16(2)36-31-15)18-10-21-22(13-32(26(21)30-12-18)19-6-4-3-5-7-19)20-9-8-17(27(33)34)11-23(20)35-14-24(28)29/h3-13,24H,14H2,1-2H3,(H,33,34).
What are the key properties of 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid has a molecular weight of 489.48 g/mol, XLogP of 6.31, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-difluoroethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid is sourced from PubChem (CID 159744220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).