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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol

C79H80ClF3N18O13 — CID 157329867

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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol

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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol (PubChem CID 157329867) has the molecular formula C79H80ClF3N18O13 and a molecular weight of 1582.07 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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol.

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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol
• PubChem CID: 157329867
• Molecular Formula: C79H80ClF3N18O13
• Molecular Weight: 1582.07 g/mol
• Exact Mass: 1580.58
• 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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol
• SMILES: CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CC[C@@H](O)C(C)(O)C4)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CC[C@H]1O.CC1(O)CN(c2ccn[nH]2)CC[C@H]1O
• InChI: InChI=1S/C28H29FN6O5.C23H21FN6O3.C19H15ClFN3O3.C9H15N3O2/c1-27(2,3)40-26(38)34-14-19-24(25(34)37)20(12-18(31-19)23-16(13-30)6-5-7-17(23)29)35-11-9-22(32-35)33-10-8-21(36)28(4,39)15-33;1-23(33)12-29(7-5-18(23)31)19-6-8-30(28-19)17-9-15(27-16-11-26-22(32)21(16)17)20-13(10-25)3-2-4-14(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(14)6-12(5-3-7(9)13)8-2-4-10-11-8/h5-7,9,11-12,21,36,39H,8,10,14-15H2,1-4H3;2-4,6,8-9,18,31,33H,5,7,11-12H2,1H3,(H,26,32);4-7H,9H2,1-3H3;2,4,7,13-14H,3,5-6H2,1H3,(H,10,11)/t21-,28?;18-,23?;;7-,9?/m11.1/s1
• InChIKey: BFDVHJPTJHKTOR-RESVPZPYSA-N
• XLogP: 8.70
• TPSA: 427.78 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 27
• Rotatable Bonds: 8
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1582.07
LogP ≤ 5	8.70
H-Bond Donors ≤ 5	8
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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol?

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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol (CID 157329867) 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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol.

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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol?

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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CC[C@@H](O)C(C)(O)C4)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.CC1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CC[C@H]1O.CC1(O)CN(c2ccn[nH]2)CC[C@H]1O.

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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol?

The InChIKey is BFDVHJPTJHKTOR-RESVPZPYSA-N. The full InChI is InChI=1S/C28H29FN6O5.C23H21FN6O3.C19H15ClFN3O3.C9H15N3O2/c1-27(2,3)40-26(38)34-14-19-24(25(34)37)20(12-18(31-19)23-16(13-30)6-5-7-17(23)29)35-11-9-22(32-35)33-10-8-21(36)28(4,39)15-33;1-23(33)12-29(7-5-18(23)31)19-6-8-30(28-19)17-9-15(27-16-11-26-22(32)21(16)17)20-13(10-25)3-2-4-14(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(14)6-12(5-3-7(9)13)8-2-4-10-11-8/h5-7,9,11-12,21,36,39H,8,10,14-15H2,1-4H3;2-4,6,8-9,18,31,33H,5,7,11-12H2,1H3,(H,26,32);4-7H,9H2,1-3H3;2,4,7,13-14H,3,5-6H2,1H3,(H,10,11)/t21-,28?;18-,23?;;7-,9?/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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol?

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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol has a molecular weight of 1582.07 g/mol, XLogP of 8.70, 8 rotatable bonds, 8 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-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;2-[4-[3-[(4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;(4R)-3-methyl-1-(1H-pyrazol-5-yl)piperidine-3,4-diol is sourced from PubChem (CID 157329867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).