1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate

C115H98N20O11 — CID 159508802

About 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate

1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate (PubChem CID 159508802) has the molecular formula C115H98N20O11 and a molecular weight of 1936.18 g/mol. Its IUPAC name is 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate.

Molecular Properties

• Compound Name: 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate
• PubChem CID: 159508802
• Molecular Formula: C115H98N20O11
• Molecular Weight: 1936.18 g/mol
• Exact Mass: 1934.77
• IUPAC Name: 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate
• SMILES: CC(=O)Cc1ccc(-c2cn(C(c3ccccc3)c3ccccn3)c3nc(-c4c(C)noc4C)cnc23)cc1.COC(=O)Cc1ccc(-c2cn(C(c3ccccc3)c3ccccn3)c3nc(-c4c(C)noc4C)cnc23)cc1.COC(=O)c1ccc(-c2cn([C@@H](C)c3ccccn3)c3nc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2n1
• InChI: InChI=1S/C32H27N5O3.C32H27N5O2.C26H23N5O3.C25H21N5O3/c1-20-29(21(2)40-36-20)27-18-34-30-25(23-14-12-22(13-15-23)17-28(38)39-3)19-37(32(30)35-27)31(24-9-5-4-6-10-24)26-11-7-8-16-33-26;1-20(38)17-23-12-14-24(15-13-23)26-19-37(31(25-9-5-4-6-10-25)27-11-7-8-16-33-27)32-30(26)34-18-28(35-32)29-21(2)36-39-22(29)3;1-15-23(17(3)34-30-15)22-13-28-24-20(18-8-10-19(11-9-18)26(32)33-4)14-31(25(24)29-22)16(2)21-7-5-6-12-27-21;1-14-22(16(3)33-29-14)21-12-27-23-19(17-7-9-18(10-8-17)25(31)32)13-30(24(23)28-21)15(2)20-6-4-5-11-26-20/h4-16,18-19,31H,17H2,1-3H3;4-16,18-19,31H,17H2,1-3H3;5-14,16H,1-4H3;4-13,15H,1-3H3,(H,31,32)/t;;16-;15-/m..00/s1
• InChIKey: MAILZKWJQVZUSN-JZVVZJGGSA-N
• XLogP: 22.89
• TPSA: 385.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 30
• Rotatable Bonds: 24
• Heavy Atoms: 146
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1936.18
LogP ≤ 5	22.89
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	30

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate?

The IUPAC name of 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate (CID 159508802) is 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate.

What is the SMILES notation for 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate?

The canonical SMILES for 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate is CC(=O)Cc1ccc(-c2cn(C(c3ccccc3)c3ccccn3)c3nc(-c4c(C)noc4C)cnc23)cc1.COC(=O)Cc1ccc(-c2cn(C(c3ccccc3)c3ccccn3)c3nc(-c4c(C)noc4C)cnc23)cc1.COC(=O)c1ccc(-c2cn([C@@H](C)c3ccccn3)c3nc(-c4c(C)noc4C)cnc23)cc1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(=O)O)cc3)cn([C@@H](C)c3ccccn3)c2n1.

What is the InChIKey of 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate?

The InChIKey is MAILZKWJQVZUSN-JZVVZJGGSA-N. The full InChI is InChI=1S/C32H27N5O3.C32H27N5O2.C26H23N5O3.C25H21N5O3/c1-20-29(21(2)40-36-20)27-18-34-30-25(23-14-12-22(13-15-23)17-28(38)39-3)19-37(32(30)35-27)31(24-9-5-4-6-10-24)26-11-7-8-16-33-26;1-20(38)17-23-12-14-24(15-13-23)26-19-37(31(25-9-5-4-6-10-25)27-11-7-8-16-33-27)32-30(26)34-18-28(35-32)29-21(2)36-39-22(29)3;1-15-23(17(3)34-30-15)22-13-28-24-20(18-8-10-19(11-9-18)26(32)33-4)14-31(25(24)29-22)16(2)21-7-5-6-12-27-21;1-14-22(16(3)33-29-14)21-12-27-23-19(17-7-9-18(10-8-17)25(31)32)13-30(24(23)28-21)15(2)20-6-4-5-11-26-20/h4-16,18-19,31H,17H2,1-3H3;4-16,18-19,31H,17H2,1-3H3;5-14,16H,1-4H3;4-13,15H,1-3H3,(H,31,32)/t;;16-;15-/m..00/s1.

What are the key properties of 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate?

1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate has a molecular weight of 1936.18 g/mol, XLogP of 22.89, 24 rotatable bonds, 1 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]propan-2-one;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;methyl 2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[phenyl(pyridin-2-yl)methyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]acetate;methyl 4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]benzoate is sourced from PubChem (CID 159508802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).