2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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

C96H84ClF3N24O8 — CID 162133666

About 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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

2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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 162133666) has the molecular formula C96H84ClF3N24O8 and a molecular weight of 1794.33 g/mol. Its IUPAC name is 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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 Name: 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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: 162133666
• Molecular Formula: C96H84ClF3N24O8
• Molecular Weight: 1794.33 g/mol
• Exact Mass: 1792.65
• IUPAC Name: 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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
• SMILES: Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(Cl)c3)cn([C@@H](C)c3ccccn3)c2n1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn([C@@H](C)c3ccccn3)c2n1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@@H](C)c3ccccn3)c2n1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn([C@@H](C)c3ccccn3)c2n1
• InChI: InChI=1S/C25H20ClN5O3.C25H20FN5O3.C24H23F2N7O.C22H21N7O/c2*1-13-22(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;1-14-21(16(3)34-31-14)20-10-28-22-18(17-9-29-32(11-17)13-24(4,25)26)12-33(23(22)30-20)15(2)19-7-5-6-8-27-19;1-13-20(15(3)30-27-13)19-10-24-21-17(16-9-25-28(4)11-16)12-29(22(21)26-19)14(2)18-7-5-6-8-23-18/h2*4-12,14H,1-3H3,(H,32,33);5-12,15H,13H2,1-4H3;5-12,14H,1-4H3/t2*14-;15-;14-/m0000/s1
• InChIKey: ZIZHWFPOVULKND-UYTQKMRASA-N
• XLogP: 20.27
• TPSA: 388.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 20
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1794.33
LogP ≤ 5	20.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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 162133666) is 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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(Cl)c3)cn([C@@H](C)c3ccccn3)c2n1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)c(F)c3)cn([C@@H](C)c3ccccn3)c2n1.Cc1noc(C)c1-c1cnc2c(-c3cnn(C)c3)cn([C@@H](C)c3ccccn3)c2n1.Cc1noc(C)c1-c1cnc2c(-c3cnn(CC(C)(F)F)c3)cn([C@@H](C)c3ccccn3)c2n1.

What is the InChIKey of 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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 ZIZHWFPOVULKND-UYTQKMRASA-N. The full InChI is InChI=1S/C25H20ClN5O3.C25H20FN5O3.C24H23F2N7O.C22H21N7O/c2*1-13-22(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;1-14-21(16(3)34-31-14)20-10-28-22-18(17-9-29-32(11-17)13-24(4,25)26)12-33(23(22)30-20)15(2)19-7-5-6-8-27-19;1-13-20(15(3)30-27-13)19-10-24-21-17(16-9-25-28(4)11-16)12-29(22(21)26-19)14(2)18-7-5-6-8-23-18/h2*4-12,14H,1-3H3,(H,32,33);5-12,15H,13H2,1-4H3;5-12,14H,1-4H3/t2*14-;15-;14-/m0000/s1.

What are the key properties of 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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?

2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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 1794.33 g/mol, XLogP of 20.27, 20 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoic acid;4-[7-[1-(2,2-difluoropropyl)pyrazol-4-yl]-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-3,5-dimethyl-1,2-oxazole;3,5-dimethyl-4-[7-(1-methylpyrazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;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 162133666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).