4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid

C32H34N4O5 — CID 166784124

IUPAC4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid
SMILESCCCOc1cc(C(=O)O)cc(OCCC)c1-c1cn(C(C)c2ccccn2)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C32H34N4O5/c1-6-12-39-27-15-22(32(37)38)16-28(40-13-7-2)30(27)25-18-36(20(4)26-10-8-9-11-33-26)31-24(25)14-23(17-34-31)29-19(3)35-41-21(29)5/h8-11,14-18,20H,6-7,12-13H2,1-5H3,(H,37,38)
InChIKeyNQVDIXCJFMNWPN-UHFFFAOYSA-N
MW554.65 g/mol
LogP7.26
Rot. Bonds11

About 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid (PubChem CID 166784124) has the molecular formula C32H34N4O5 and a molecular weight of 554.65 g/mol. Its IUPAC name is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid.

Molecular Properties

Compound Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid
PubChem CID166784124
Molecular FormulaC32H34N4O5
Molecular Weight554.65 g/mol
Exact Mass554.25
IUPAC Name4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid
SMILESCCCOc1cc(C(=O)O)cc(OCCC)c1-c1cn(C(C)c2ccccn2)c2ncc(-c3c(C)noc3C)cc12
InChIInChI=1S/C32H34N4O5/c1-6-12-39-27-15-22(32(37)38)16-28(40-13-7-2)30(27)25-18-36(20(4)26-10-8-9-11-33-26)31-24(25)14-23(17-34-31)29-19(3)35-41-21(29)5/h8-11,14-18,20H,6-7,12-13H2,1-5H3,(H,37,38)
InChIKeyNQVDIXCJFMNWPN-UHFFFAOYSA-N
XLogP7.26
TPSA112.50 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.65
LogP ≤ 57.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Related Compounds

4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]-3-methoxybenzoic acid
CID 159533614
6-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]pyrazine-2-carboxylic acid
CID 166784118
ethyl 4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoate
CID 118059725
3,5-dimethyl-4-[3-methyl-1-(1-pyridin-2-ylethyl)pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole;ethane
CID 142558064
3,5-dimethyl-4-[1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-5-yl]-1,2-oxazole
CID 155195055
2-chloro-4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 118060012
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]-2-fluorobenzoic acid
CID 118059817
4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrazolo[4,3-b]pyridin-3-yl]benzoic acid
CID 118937159
tert-butyl N-[2-[2-[2-[2-[2-[2-[2-[2-[[4-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-3-yl]benzoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 167441309
3-[5-(3,5-dimethyltriazol-4-yl)-1-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyridin-3-yl]benzoic acid
CID 155194983
4-chloro-3-[6-(3,5-dimethyl-1,2-oxazol-4-yl)-1-[(1S)-1-pyridin-2-ylpropyl]pyrrolo[3,2-b]pyridin-3-yl]benzoic acid
CID 159289434
3,5-dimethyl-4-[3-(1-methylpyrazol-4-yl)-1-[(1R)-1-pyridin-2-ylethyl]pyrrolo[3,2-b]pyridin-6-yl]-1,2-oxazole
CID 118059912

Frequently Asked Questions

What is the IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid?
The IUPAC name of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid (CID 166784124) is 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid.
What is the SMILES notation for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid?
The canonical SMILES for 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid is CCCOc1cc(C(=O)O)cc(OCCC)c1-c1cn(C(C)c2ccccn2)c2ncc(-c3c(C)noc3C)cc12.
What is the InChIKey of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid?
The InChIKey is NQVDIXCJFMNWPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N4O5/c1-6-12-39-27-15-22(32(37)38)16-28(40-13-7-2)30(27)25-18-36(20(4)26-10-8-9-11-33-26)31-24(25)14-23(17-34-31)29-19(3)35-41-21(29)5/h8-11,14-18,20H,6-7,12-13H2,1-5H3,(H,37,38).
What are the key properties of 4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid?
4-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid has a molecular weight of 554.65 g/mol, XLogP of 7.26, 11 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-(1-pyridin-2-ylethyl)pyrrolo[2,3-b]pyridin-3-yl]-3,5-dipropoxybenzoic acid is sourced from PubChem (CID 166784124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).