4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid

C101H94ClF2N23O8 — CID 159258853

About 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid

4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid (PubChem CID 159258853) has the molecular formula C101H94ClF2N23O8 and a molecular weight of 1831.46 g/mol. Its IUPAC name is 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid.

Molecular Properties

• Compound Name: 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid
• PubChem CID: 159258853
• Molecular Formula: C101H94ClF2N23O8
• Molecular Weight: 1831.46 g/mol
• Exact Mass: 1829.73
• IUPAC Name: 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid
• SMILES: CC(=O)C(=C(C)N)c1cnc2c(-c3ccc(C(=O)O)c(Cl)c3)cn([C@@H](C)c3ccccn3)c2n1.Cc1ccc(-c2cn([C@@H](C)c3ccccn3)c3nc(-c4c(C)noc4C)cnc23)cn1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C(=O)O)cc3)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/C28H27N5O3.C25H22ClN5O3.C24H23F2N7O.C24H22N6O/c1-16-24(18(3)36-32-16)23-14-30-25-21(19-9-11-20(12-10-19)28(4,5)27(34)35)15-33(26(25)31-23)17(2)22-8-6-7-13-29-22;1-13(27)22(15(3)32)21-11-29-23-18(16-7-8-17(25(33)34)19(26)10-16)12-31(24(23)30-21)14(2)20-6-4-5-9-28-20;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;1-14-8-9-18(11-26-14)19-13-30(16(3)20-7-5-6-10-25-20)24-23(19)27-12-21(28-24)22-15(2)29-31-17(22)4/h6-15,17H,1-5H3,(H,34,35);4-12,14H,27H2,1-3H3,(H,33,34);5-12,15H,13H2,1-4H3;5-13,16H,1-4H3/t17-;14-;15-;16-/m0000/s1
• InChIKey: BYBWPCJQCGSKNC-QCVCURGZSA-N
• XLogP: 20.77
• TPSA: 400.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 29
• Rotatable Bonds: 22
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1831.46
LogP ≤ 5	20.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid?

The IUPAC name of 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid (CID 159258853) is 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid.

What is the SMILES notation for 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid?

The canonical SMILES for 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid is CC(=O)C(=C(C)N)c1cnc2c(-c3ccc(C(=O)O)c(Cl)c3)cn([C@@H](C)c3ccccn3)c2n1.Cc1ccc(-c2cn([C@@H](C)c3ccccn3)c3nc(-c4c(C)noc4C)cnc23)cn1.Cc1noc(C)c1-c1cnc2c(-c3ccc(C(C)(C)C(=O)O)cc3)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 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid?

The InChIKey is BYBWPCJQCGSKNC-QCVCURGZSA-N. The full InChI is InChI=1S/C28H27N5O3.C25H22ClN5O3.C24H23F2N7O.C24H22N6O/c1-16-24(18(3)36-32-16)23-14-30-25-21(19-9-11-20(12-10-19)28(4,5)27(34)35)15-33(26(25)31-23)17(2)22-8-6-7-13-29-22;1-13(27)22(15(3)32)21-11-29-23-18(16-7-8-17(25(33)34)19(26)10-16)12-31(24(23)30-21)14(2)20-6-4-5-9-28-20;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;1-14-8-9-18(11-26-14)19-13-30(16(3)20-7-5-6-10-25-20)24-23(19)27-12-21(28-24)22-15(2)29-31-17(22)4/h6-15,17H,1-5H3,(H,34,35);4-12,14H,27H2,1-3H3,(H,33,34);5-12,15H,13H2,1-4H3;5-13,16H,1-4H3/t17-;14-;15-;16-/m0000/s1.

What are the key properties of 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid?

4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid has a molecular weight of 1831.46 g/mol, XLogP of 20.77, 22 rotatable bonds, 3 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-amino-4-oxopent-2-en-3-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]-2-chlorobenzoic 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-(6-methyl-3-pyridinyl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-3-yl]-1,2-oxazole;2-[4-[3-(3,5-dimethyl-1,2-oxazol-4-yl)-5-[(1S)-1-pyridin-2-ylethyl]pyrrolo[2,3-b]pyrazin-7-yl]phenyl]-2-methylpropanoic acid is sourced from PubChem (CID 159258853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).