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

C99H109ClF3N21O11 — CID 161312938

IUPAC(2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.C[C@@H]1CC(O)C[C@H](C)N1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)N(C(=O)OC(C)(C)C)C3)n1.C[C@@H]1CC(O)C[C@H](C)N1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.C[C@@H]1CC(O)C[C@H](C)N1c1ccn(Cc2ccccc2)n1.C[C@@H]1CC(O)C[C@H](C)N1c1ccn[nH]1
InChIInChI=1S/C29H31FN6O4.C24H23FN6O2.C19H15ClFN3O3.C17H23N3O.C10H17N3O/c1-16-11-19(37)12-17(2)36(16)24-9-10-35(33-24)23-13-21(25-18(14-31)7-6-8-20(25)30)32-22-15-34(27(38)26(22)23)28(39)40-29(3,4)5;1-13-8-16(32)9-14(2)31(13)21-6-7-30(29-21)20-10-18(28-19-12-27-24(33)23(19)20)22-15(11-26)4-3-5-17(22)25;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;1-13-10-16(21)11-14(2)20(13)17-8-9-19(18-17)12-15-6-4-3-5-7-15;1-7-5-9(14)6-8(2)13(7)10-3-4-11-12-10/h6-10,13,16-17,19,37H,11-12,15H2,1-5H3;3-7,10,13-14,16,32H,8-9,12H2,1-2H3,(H,27,33);4-7H,9H2,1-3H3;3-9,13-14,16,21H,10-12H2,1-2H3;3-4,7-9,14H,5-6H2,1-2H3,(H,11,12)/t16-,17+,19?;13-,14+,16?;;13-,14+,16?;7-,8+,9?
InChIKeyVJCYAEHACCBKDC-HEQODLNYSA-N
MW1861.54 g/mol
LogP15.62
Rot. Bonds11

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

(2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 161312938) has the molecular formula C99H109ClF3N21O11 and a molecular weight of 1861.54 g/mol. Its IUPAC name is (2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name(2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID161312938
Molecular FormulaC99H109ClF3N21O11
Molecular Weight1861.54 g/mol
Exact Mass1859.83
IUPAC Name(2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(Cl)c2C1=O.C[C@@H]1CC(O)C[C@H](C)N1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)N(C(=O)OC(C)(C)C)C3)n1.C[C@@H]1CC(O)C[C@H](C)N1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.C[C@@H]1CC(O)C[C@H](C)N1c1ccn(Cc2ccccc2)n1.C[C@@H]1CC(O)C[C@H](C)N1c1ccn[nH]1
InChIInChI=1S/C29H31FN6O4.C24H23FN6O2.C19H15ClFN3O3.C17H23N3O.C10H17N3O/c1-16-11-19(37)12-17(2)36(16)24-9-10-35(33-24)23-13-21(25-18(14-31)7-6-8-20(25)30)32-22-15-34(27(38)26(22)23)28(39)40-29(3,4)5;1-13-8-16(32)9-14(2)31(13)21-6-7-30(29-21)20-10-18(28-19-12-27-24(33)23(19)20)22-15(11-26)4-3-5-17(22)25;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;1-13-10-16(21)11-14(2)20(13)17-8-9-19(18-17)12-15-6-4-3-5-7-15;1-7-5-9(14)6-8(2)13(7)10-3-4-11-12-10/h6-10,13,16-17,19,37H,11-12,15H2,1-5H3;3-7,10,13-14,16,32H,8-9,12H2,1-2H3,(H,27,33);4-7H,9H2,1-3H3;3-9,13-14,16,21H,10-12H2,1-2H3;3-4,7-9,14H,5-6H2,1-2H3,(H,11,12)/t16-,17+,19?;13-,14+,16?;;13-,14+,16?;7-,8+,9?
InChIKeyVJCYAEHACCBKDC-HEQODLNYSA-N
XLogP15.62
TPSA408.38 Ų
H-Bond Donors6
H-Bond Acceptors28
Rotatable Bonds11
Heavy Atoms135
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001861.54
LogP ≤ 515.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1028

Analyze (2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of (2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 161312938) is (2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for (2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for (2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-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(Cl)c2C1=O.C[C@@H]1CC(O)C[C@H](C)N1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)N(C(=O)OC(C)(C)C)C3)n1.C[C@@H]1CC(O)C[C@H](C)N1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.C[C@@H]1CC(O)C[C@H](C)N1c1ccn(Cc2ccccc2)n1.C[C@@H]1CC(O)C[C@H](C)N1c1ccn[nH]1.
What is the InChIKey of (2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is VJCYAEHACCBKDC-HEQODLNYSA-N. The full InChI is InChI=1S/C29H31FN6O4.C24H23FN6O2.C19H15ClFN3O3.C17H23N3O.C10H17N3O/c1-16-11-19(37)12-17(2)36(16)24-9-10-35(33-24)23-13-21(25-18(14-31)7-6-8-20(25)30)32-22-15-34(27(38)26(22)23)28(39)40-29(3,4)5;1-13-8-16(32)9-14(2)31(13)21-6-7-30(29-21)20-10-18(28-19-12-27-24(33)23(19)20)22-15(11-26)4-3-5-17(22)25;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;1-13-10-16(21)11-14(2)20(13)17-8-9-19(18-17)12-15-6-4-3-5-7-15;1-7-5-9(14)6-8(2)13(7)10-3-4-11-12-10/h6-10,13,16-17,19,37H,11-12,15H2,1-5H3;3-7,10,13-14,16,32H,8-9,12H2,1-2H3,(H,27,33);4-7H,9H2,1-3H3;3-9,13-14,16,21H,10-12H2,1-2H3;3-4,7-9,14H,5-6H2,1-2H3,(H,11,12)/t16-,17+,19?;13-,14+,16?;;13-,14+,16?;7-,8+,9?.
What are the key properties of (2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
(2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 1861.54 g/mol, XLogP of 15.62, 11 rotatable bonds, 6 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,6S)-1-(1-benzylpyrazol-3-yl)-2,6-dimethylpiperidin-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-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;(2S,6R)-2,6-dimethyl-1-(1H-pyrazol-5-yl)piperidin-4-ol;3-fluoro-2-[4-[3-[(2R,6S)-4-hydroxy-2,6-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 161312938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).