4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid

C25H24F2N4O3 — CID 118937092

IUPAC4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(C(=O)O)cc2)c2ncc(-c3c(C)noc3C)nc21
InChIInChI=1S/C25H24F2N4O3/c1-14-21(15(2)34-30-14)20-11-28-22-19(17-3-5-18(6-4-17)24(32)33)13-31(23(22)29-20)12-16-7-9-25(26,27)10-8-16/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,32,33)/i12D2
InChIKeyRAEGPDWZIQKSSO-XUWBISKJSA-N
MW468.50 g/mol
LogP5.89
Rot. Bonds5

About 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid

4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid (PubChem CID 118937092) has the molecular formula C25H24F2N4O3 and a molecular weight of 468.50 g/mol. Its IUPAC name is 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid
PubChem CID118937092
Molecular FormulaC25H24F2N4O3
Molecular Weight468.50 g/mol
Exact Mass468.19
IUPAC Name4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid
SMILES[2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(C(=O)O)cc2)c2ncc(-c3c(C)noc3C)nc21
InChIInChI=1S/C25H24F2N4O3/c1-14-21(15(2)34-30-14)20-11-28-22-19(17-3-5-18(6-4-17)24(32)33)13-31(23(22)29-20)12-16-7-9-25(26,27)10-8-16/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,32,33)/i12D2
InChIKeyRAEGPDWZIQKSSO-XUWBISKJSA-N
XLogP5.89
TPSA94.04 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.50
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid?
The IUPAC name of 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid (CID 118937092) is 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid.
What is the SMILES notation for 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid?
The canonical SMILES for 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid is [2H]C([2H])(C1CCC(F)(F)CC1)n1cc(-c2ccc(C(=O)O)cc2)c2ncc(-c3c(C)noc3C)nc21.
What is the InChIKey of 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid?
The InChIKey is RAEGPDWZIQKSSO-XUWBISKJSA-N. The full InChI is InChI=1S/C25H24F2N4O3/c1-14-21(15(2)34-30-14)20-11-28-22-19(17-3-5-18(6-4-17)24(32)33)13-31(23(22)29-20)12-16-7-9-25(26,27)10-8-16/h3-6,11,13,16H,7-10,12H2,1-2H3,(H,32,33)/i12D2.
What are the key properties of 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid?
4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid has a molecular weight of 468.50 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[dideuterio-(4,4-difluorocyclohexyl)methyl]-3-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid is sourced from PubChem (CID 118937092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).