4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid

C26H19F3N4O4 — CID 157475933

IUPAC4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)c(C)n2-c1ccccn1
InChIInChI=1S/C26H19F3N4O4/c1-13-22(15(3)37-32-13)17-10-19-23(14(2)33(24(19)31-12-17)21-6-4-5-9-30-21)18-8-7-16(25(34)35)11-20(18)36-26(27,28)29/h4-12H,1-3H3,(H,34,35)
InChIKeyBVOZENKZRNAYRO-UHFFFAOYSA-N
MW508.46 g/mol
LogP6.26
Rot. Bonds5

About 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (PubChem CID 157475933) has the molecular formula C26H19F3N4O4 and a molecular weight of 508.46 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
PubChem CID157475933
Molecular FormulaC26H19F3N4O4
Molecular Weight508.46 g/mol
Exact Mass508.14
IUPAC Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid
SMILESCc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)c(C)n2-c1ccccn1
InChIInChI=1S/C26H19F3N4O4/c1-13-22(15(3)37-32-13)17-10-19-23(14(2)33(24(19)31-12-17)21-6-4-5-9-30-21)18-8-7-16(25(34)35)11-20(18)36-26(27,28)29/h4-12H,1-3H3,(H,34,35)
InChIKeyBVOZENKZRNAYRO-UHFFFAOYSA-N
XLogP6.26
TPSA103.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.46
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic 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)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
The IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid (CID 157475933) is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid.
What is the SMILES notation for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
The canonical SMILES for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid is Cc1noc(C)c1-c1cnc2c(c1)c(-c1ccc(C(=O)O)cc1OC(F)(F)F)c(C)n2-c1ccccn1.
What is the InChIKey of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
The InChIKey is BVOZENKZRNAYRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N4O4/c1-13-22(15(3)37-32-13)17-10-19-23(14(2)33(24(19)31-12-17)21-6-4-5-9-30-21)18-8-7-16(25(34)35)11-20(18)36-26(27,28)29/h4-12H,1-3H3,(H,34,35).
What are the key properties of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid?
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid has a molecular weight of 508.46 g/mol, XLogP of 6.26, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-2-methyl-1-pyridin-2-ylpyrrolo[2,3-b]pyridin-3-yl]-3-(trifluoromethoxy)benzoic acid is sourced from PubChem (CID 157475933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).