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

C26H19F2N3O4 — CID 157296740

IUPAC3-(difluoromethoxy)-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)cc1OC(F)F)cn2-c1ccccc1
InChIInChI=1S/C26H19F2N3O4/c1-14-23(15(2)35-30-14)17-10-20-21(13-31(24(20)29-12-17)18-6-4-3-5-7-18)19-9-8-16(25(32)33)11-22(19)34-26(27)28/h3-13,26H,1-2H3,(H,32,33)
InChIKeyBBKYMYLXEFFDFN-UHFFFAOYSA-N
MW475.45 g/mol
LogP6.26
Rot. Bonds6

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

3-(difluoromethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid (PubChem CID 157296740) has the molecular formula C26H19F2N3O4 and a molecular weight of 475.45 g/mol. Its IUPAC name is 3-(difluoromethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid.

Molecular Properties

Compound Name3-(difluoromethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid
PubChem CID157296740
Molecular FormulaC26H19F2N3O4
Molecular Weight475.45 g/mol
Exact Mass475.13
IUPAC Name3-(difluoromethoxy)-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)cc1OC(F)F)cn2-c1ccccc1
InChIInChI=1S/C26H19F2N3O4/c1-14-23(15(2)35-30-14)17-10-20-21(13-31(24(20)29-12-17)18-6-4-3-5-7-18)19-9-8-16(25(32)33)11-22(19)34-26(27)28/h3-13,26H,1-2H3,(H,32,33)
InChIKeyBBKYMYLXEFFDFN-UHFFFAOYSA-N
XLogP6.26
TPSA90.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(difluoromethoxy)-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-(difluoromethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid (CID 157296740) is 3-(difluoromethoxy)-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-(difluoromethoxy)-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-(difluoromethoxy)-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)cc1OC(F)F)cn2-c1ccccc1.
What is the InChIKey of 3-(difluoromethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
The InChIKey is BBKYMYLXEFFDFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F2N3O4/c1-14-23(15(2)35-30-14)17-10-20-21(13-31(24(20)29-12-17)18-6-4-3-5-7-18)19-9-8-16(25(32)33)11-22(19)34-26(27)28/h3-13,26H,1-2H3,(H,32,33).
What are the key properties of 3-(difluoromethoxy)-4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-phenylpyrrolo[2,3-b]pyridin-3-yl]benzoic acid?
3-(difluoromethoxy)-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 475.45 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(difluoromethoxy)-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 157296740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).