tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

C77H72ClF3N18O11 — CID 159876451

About tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (PubChem CID 159876451) has the molecular formula C77H72ClF3N18O11 and a molecular weight of 1517.98 g/mol. Its IUPAC name is tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.

Molecular Properties

• Compound Name: tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
• PubChem CID: 159876451
• Molecular Formula: C77H72ClF3N18O11
• Molecular Weight: 1517.98 g/mol
• Exact Mass: 1516.53
• IUPAC Name: tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
• SMILES: CC(C)(C)OC(=O)N1Cc2cn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2C1.CC(C)(C)OC(=O)N1Cc2cn[nH]c2C1.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.N#Cc1cccc(F)c1-c1cc(-n2cc3c(n2)CNC3)c2c(n1)CNC2=O
• InChI: InChI=1S/C29H29FN6O5.C19H15ClFN3O3.C19H13FN6O.C10H15N3O2/c1-28(2,3)40-26(38)34-12-17-13-36(33-20(17)14-34)22-10-19(23-16(11-31)8-7-9-18(23)30)32-21-15-35(25(37)24(21)22)27(39)41-29(4,5)6;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;20-12-3-1-2-10(5-21)17(12)13-4-16(18-15(24-13)8-23-19(18)27)26-9-11-6-22-7-14(11)25-26;1-10(2,3)15-9(14)13-5-7-4-11-12-8(7)6-13/h7-10,13H,12,14-15H2,1-6H3;4-7H,9H2,1-3H3;1-4,9,22H,6-8H2,(H,23,27);4H,5-6H2,1-3H3,(H,11,12)
• InChIKey: NSYUEQAYZWAVFP-UHFFFAOYSA-N
• XLogP: 12.84
• TPSA: 367.79 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 5
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1517.98
LogP ≤ 5	12.84
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?

The IUPAC name of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (CID 159876451) is tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.

What is the SMILES notation for tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?

The canonical SMILES for tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is CC(C)(C)OC(=O)N1Cc2cn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)nc2C1.CC(C)(C)OC(=O)N1Cc2cn[nH]c2C1.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.N#Cc1cccc(F)c1-c1cc(-n2cc3c(n2)CNC3)c2c(n1)CNC2=O.

What is the InChIKey of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?

The InChIKey is NSYUEQAYZWAVFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O5.C19H15ClFN3O3.C19H13FN6O.C10H15N3O2/c1-28(2,3)40-26(38)34-12-17-13-36(33-20(17)14-34)22-10-19(23-16(11-31)8-7-9-18(23)30)32-21-15-35(25(37)24(21)22)27(39)41-29(4,5)6;1-19(2,3)27-18(26)24-9-14-16(17(24)25)11(20)7-13(23-14)15-10(8-22)5-4-6-12(15)21;20-12-3-1-2-10(5-21)17(12)13-4-16(18-15(24-13)8-23-19(18)27)26-9-11-6-22-7-14(11)25-26;1-10(2,3)15-9(14)13-5-7-4-11-12-8(7)6-13/h7-10,13H,12,14-15H2,1-6H3;4-7H,9H2,1-3H3;1-4,9,22H,6-8H2,(H,23,27);4H,5-6H2,1-3H3,(H,11,12).

What are the key properties of tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?

tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile has a molecular weight of 1517.98 g/mol, XLogP of 12.84, 5 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-chloro-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[5-[(2-methylpropan-2-yl)oxycarbonyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;tert-butyl 4,6-dihydro-1H-pyrrolo[3,4-d]pyrazole-5-carboxylate;2-[4-(5,6-dihydro-4H-pyrrolo[3,4-c]pyrazol-2-yl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 159876451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).