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

C88H95ClF3N21O13 — CID 161076641

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

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,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;(4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol (PubChem CID 161076641) has the molecular formula C88H95ClF3N21O13 and a molecular weight of 1747.31 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,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;(4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol.

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,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;(4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol
• PubChem CID: 161076641
• Molecular Formula: C88H95ClF3N21O13
• Molecular Weight: 1747.31 g/mol
• Exact Mass: 1745.71
• 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,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;(4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CC[C@@H](O)[C@@H](N5CCOCC5)C4)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@@H](O)[C@@H](N4CCOCC4)C3)n2)c2c(n1)CNC2=O.O[C@H]1CCN(c2ccn[nH]2)CC1N1CCOCC1
• InChI: InChI=1S/C31H34FN7O5.C26H26FN7O3.C19H15ClFN3O3.C12H20N4O2/c1-31(2,3)44-30(42)38-17-22-28(29(38)41)23(15-21(34-22)27-19(16-33)5-4-6-20(27)32)39-10-8-26(35-39)37-9-7-25(40)24(18-37)36-11-13-43-14-12-36;27-17-3-1-2-16(13-28)24(17)18-12-20(25-19(30-18)14-29-26(25)36)34-7-5-23(31-34)33-6-4-22(35)21(15-33)32-8-10-37-11-9-32;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;17-11-2-4-16(12-1-3-13-14-12)9-10(11)15-5-7-18-8-6-15/h4-6,8,10,15,24-25,40H,7,9,11-14,17-18H2,1-3H3;1-3,5,7,12,21-22,35H,4,6,8-11,14-15H2,(H,29,36);4-7H,9H2,1-3H3;1,3,10-11,17H,2,4-9H2,(H,13,14)/t24-,25+;21-,22+;;10?,11-/m00.0/s1
• InChIKey: UFJCRXNXXJSAQP-TVKVRNDTSA-N
• XLogP: 8.55
• TPSA: 404.50 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 30
• Rotatable Bonds: 11
• Heavy Atoms: 126
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1747.31
LogP ≤ 5	8.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	30

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

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,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;(4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol (CID 161076641) 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,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;(4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol.

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

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,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;(4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CC[C@@H](O)[C@@H](N5CCOCC5)C4)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC[C@@H](O)[C@@H](N4CCOCC4)C3)n2)c2c(n1)CNC2=O.O[C@H]1CCN(c2ccn[nH]2)CC1N1CCOCC1.

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

The InChIKey is UFJCRXNXXJSAQP-TVKVRNDTSA-N. The full InChI is InChI=1S/C31H34FN7O5.C26H26FN7O3.C19H15ClFN3O3.C12H20N4O2/c1-31(2,3)44-30(42)38-17-22-28(29(38)41)23(15-21(34-22)27-19(16-33)5-4-6-20(27)32)39-10-8-26(35-39)37-9-7-25(40)24(18-37)36-11-13-43-14-12-36;27-17-3-1-2-16(13-28)24(17)18-12-20(25-19(30-18)14-29-26(25)36)34-7-5-23(31-34)33-6-4-22(35)21(15-33)32-8-10-37-11-9-32;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;17-11-2-4-16(12-1-3-13-14-12)9-10(11)15-5-7-18-8-6-15/h4-6,8,10,15,24-25,40H,7,9,11-14,17-18H2,1-3H3;1-3,5,7,12,21-22,35H,4,6,8-11,14-15H2,(H,29,36);4-7H,9H2,1-3H3;1,3,10-11,17H,2,4-9H2,(H,13,14)/t24-,25+;21-,22+;;10?,11-/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,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;(4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol?

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,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;(4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol has a molecular weight of 1747.31 g/mol, XLogP of 8.55, 11 rotatable bonds, 5 hydrogen bond donors, and 30 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,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;(4S)-3-morpholin-4-yl-1-(1H-pyrazol-5-yl)piperidin-4-ol is sourced from PubChem (CID 161076641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).