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

C76H74ClF3N18O13 — CID 161297013

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

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-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol (PubChem CID 161297013) has the molecular formula C76H74ClF3N18O13 and a molecular weight of 1539.99 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-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol.

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-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol
• PubChem CID: 161297013
• Molecular Formula: C76H74ClF3N18O13
• Molecular Weight: 1539.99 g/mol
• Exact Mass: 1538.53
• 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-[3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCOC[C@H]4CO)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCOC[C@H]3CO)n2)c2c(n1)CNC2=O.OC[C@@H]1COCCN1c1ccn[nH]1
• InChI: InChI=1S/C27H27FN6O5.C22H19FN6O3.C19H15ClFN3O3.C8H13N3O2/c1-27(2,3)39-26(37)33-13-20-24(25(33)36)21(11-19(30-20)23-16(12-29)5-4-6-18(23)28)34-8-7-22(31-34)32-9-10-38-15-17(32)14-35;23-15-3-1-2-13(9-24)20(15)16-8-18(21-17(26-16)10-25-22(21)31)29-5-4-19(27-29)28-6-7-32-12-14(28)11-30;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;12-5-7-6-13-4-3-11(7)8-1-2-9-10-8/h4-8,11,17,35H,9-10,13-15H2,1-3H3;1-5,8,14,30H,6-7,10-12H2,(H,25,31);4-7H,9H2,1-3H3;1-2,7,12H,3-6H2,(H,9,10)/t17-;14-;;7-/m11.1/s1
• InChIKey: VHCJQKFPGIPXSD-LJYIJTLMSA-N
• XLogP: 8.33
• TPSA: 394.78 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 27
• Rotatable Bonds: 11
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1539.99
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	27

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

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-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol (CID 161297013) 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-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol.

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

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-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCOC[C@H]4CO)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCOC[C@H]3CO)n2)c2c(n1)CNC2=O.OC[C@@H]1COCCN1c1ccn[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-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol?

The InChIKey is VHCJQKFPGIPXSD-LJYIJTLMSA-N. The full InChI is InChI=1S/C27H27FN6O5.C22H19FN6O3.C19H15ClFN3O3.C8H13N3O2/c1-27(2,3)39-26(37)33-13-20-24(25(33)36)21(11-19(30-20)23-16(12-29)5-4-6-18(23)28)34-8-7-22(31-34)32-9-10-38-15-17(32)14-35;23-15-3-1-2-13(9-24)20(15)16-8-18(21-17(26-16)10-25-22(21)31)29-5-4-19(27-29)28-6-7-32-12-14(28)11-30;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;12-5-7-6-13-4-3-11(7)8-1-2-9-10-8/h4-8,11,17,35H,9-10,13-15H2,1-3H3;1-5,8,14,30H,6-7,10-12H2,(H,25,31);4-7H,9H2,1-3H3;1-2,7,12H,3-6H2,(H,9,10)/t17-;14-;;7-/m11.1/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-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol?

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-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol has a molecular weight of 1539.99 g/mol, XLogP of 8.33, 11 rotatable bonds, 5 hydrogen bond donors, and 27 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-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R)-3-(hydroxymethyl)morpholin-4-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;[(3R)-4-(1H-pyrazol-5-yl)morpholin-3-yl]methanol is sourced from PubChem (CID 161297013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).