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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C79H80ClF3N18O10 — CID 157275021

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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 157275021) has the molecular formula C79H80ClF3N18O10 and a molecular weight of 1534.07 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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• PubChem CID: 157275021
• Molecular Formula: C79H80ClF3N18O10
• Molecular Weight: 1534.07 g/mol
• Exact Mass: 1532.59
• 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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CC[C@H](O)C4(C)C)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC1(C)[C@@H](O)CCN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.CC1(C)[C@@H](O)CCN1c1ccn[nH]1
• InChI: InChI=1S/C28H29FN6O4.C23H21FN6O2.C19H15ClFN3O3.C9H15N3O/c1-27(2,3)39-26(38)33-15-19-24(25(33)37)20(13-18(31-19)23-16(14-30)7-6-8-17(23)29)35-12-10-22(32-35)34-11-9-21(36)28(34,4)5;1-23(2)18(31)6-8-29(23)19-7-9-30(28-19)17-10-15(27-16-12-26-22(32)21(16)17)20-13(11-25)4-3-5-14(20)24;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;1-9(2)7(13)4-6-12(9)8-3-5-10-11-8/h6-8,10,12-13,21,36H,9,11,15H2,1-5H3;3-5,7,9-10,18,31H,6,8,12H2,1-2H3,(H,26,32);4-7H,9H2,1-3H3;3,5,7,13H,4,6H2,1-2H3,(H,10,11)/t21-;18-;;7-/m00.0/s1
• InChIKey: AYZMBMIASSEMBF-HNAXFWDJSA-N
• XLogP: 11.79
• TPSA: 367.09 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 24
• Rotatable Bonds: 8
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1534.07
LogP ≤ 5	11.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	24

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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 157275021) 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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CC[C@H](O)C4(C)C)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC1(C)[C@@H](O)CCN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.CC1(C)[C@@H](O)CCN1c1ccn[nH]1.

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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

The InChIKey is AYZMBMIASSEMBF-HNAXFWDJSA-N. The full InChI is InChI=1S/C28H29FN6O4.C23H21FN6O2.C19H15ClFN3O3.C9H15N3O/c1-27(2,3)39-26(38)33-15-19-24(25(33)37)20(13-18(31-19)23-16(14-30)7-6-8-17(23)29)35-12-10-22(32-35)34-11-9-21(36)28(34,4)5;1-23(2)18(31)6-8-29(23)19-7-9-30(28-19)17-10-15(27-16-12-26-22(32)21(16)17)20-13(11-25)4-3-5-14(20)24;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;1-9(2)7(13)4-6-12(9)8-3-5-10-11-8/h6-8,10,12-13,21,36H,9,11,15H2,1-5H3;3-5,7,9-10,18,31H,6,8,12H2,1-2H3,(H,26,32);4-7H,9H2,1-3H3;3,5,7,13H,4,6H2,1-2H3,(H,10,11)/t21-;18-;;7-/m00.0/s1.

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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?

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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 1534.07 g/mol, XLogP of 11.79, 8 rotatable bonds, 5 hydrogen bond donors, and 24 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-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(3S)-2,2-dimethyl-1-(1H-pyrazol-5-yl)pyrrolidin-3-ol;3-fluoro-2-[4-[3-[(3S)-3-hydroxy-2,2-dimethylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 157275021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).