4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid

C25H20FN5O3 — CID 118937070

IUPAC4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn([C@@H](C)c3ccccn3)c2n1
InChIInChI=1S/C25H20FN5O3/c1-13-22(15(3)34-30-13)21-11-28-23-18(16-7-8-17(25(32)33)19(26)10-16)12-31(24(23)29-21)14(2)20-6-4-5-9-27-20/h4-12,14H,1-3H3,(H,32,33)/t14-/m0/s1
InChIKeyGUUJVKJFDZLJFW-AWEZNQCLSA-N
MW457.47 g/mol
LogP5.21
Rot. Bonds5

About 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid

4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid (PubChem CID 118937070) has the molecular formula C25H20FN5O3 and a molecular weight of 457.47 g/mol. Its IUPAC name is 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid
PubChem CID118937070
Molecular FormulaC25H20FN5O3
Molecular Weight457.47 g/mol
Exact Mass457.16
IUPAC Name4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid
SMILESCc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn([C@@H](C)c3ccccn3)c2n1
InChIInChI=1S/C25H20FN5O3/c1-13-22(15(3)34-30-13)21-11-28-23-18(16-7-8-17(25(32)33)19(26)10-16)12-31(24(23)29-21)14(2)20-6-4-5-9-27-20/h4-12,14H,1-3H3,(H,32,33)/t14-/m0/s1
InChIKeyGUUJVKJFDZLJFW-AWEZNQCLSA-N
XLogP5.21
TPSA106.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.47
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid?
The IUPAC name of 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid (CID 118937070) is 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid?
The canonical SMILES for 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid is Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn([C@@H](C)c3ccccn3)c2n1.
What is the InChIKey of 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid?
The InChIKey is GUUJVKJFDZLJFW-AWEZNQCLSA-N. The full InChI is InChI=1S/C25H20FN5O3/c1-13-22(15(3)34-30-13)21-11-28-23-18(16-7-8-17(25(32)33)19(26)10-16)12-31(24(23)29-21)14(2)20-6-4-5-9-27-20/h4-12,14H,1-3H3,(H,32,33)/t14-/m0/s1.
What are the key properties of 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid?
4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid has a molecular weight of 457.47 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-fluorobenzoic acid is sourced from PubChem (CID 118937070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).