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

C26H21FN4O3 — CID 118059817

IUPAC4-[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
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C26H21FN4O3/c1-14-24(16(3)34-30-14)18-11-23-25(29-12-18)20(17-7-8-19(26(32)33)21(27)10-17)13-31(23)15(2)22-6-4-5-9-28-22/h4-13,15H,1-3H3,(H,32,33)/t15-/m0/s1
InChIKeyCQRXWAXYSDPVGL-HNNXBMFYSA-N
MW456.48 g/mol
LogP5.82
Rot. Bonds5

About 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

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 (PubChem CID 118059817) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID118059817
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name4-[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
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn([C@@H](C)c3ccccn3)c2c1
InChIInChI=1S/C26H21FN4O3/c1-14-24(16(3)34-30-14)18-11-23-25(29-12-18)20(17-7-8-19(26(32)33)21(27)10-17)13-31(23)15(2)22-6-4-5-9-28-22/h4-13,15H,1-3H3,(H,32,33)/t15-/m0/s1
InChIKeyCQRXWAXYSDPVGL-HNNXBMFYSA-N
XLogP5.82
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.48
LogP ≤ 55.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn([C@@H](C)c3ccccn3)c2c1.
What is the InChIKey of 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?
The InChIKey is CQRXWAXYSDPVGL-HNNXBMFYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-14-24(16(3)34-30-14)18-11-23-25(29-12-18)20(17-7-8-19(26(32)33)21(27)10-17)13-31(23)15(2)22-6-4-5-9-28-22/h4-13,15H,1-3H3,(H,32,33)/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 456.48 g/mol, XLogP of 5.82, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118059817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).