tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide

C79H75F3N20O11 — CID 160842208

IUPACtert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCCC(C(=O)O)C4)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCCC(C(N)=O)C4)n3)c2C1=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(C(N)=O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C28H28FN7O4.C28H27FN6O5.C23H20FN7O2/c1-28(2,3)40-27(39)35-15-20-24(26(35)38)21(12-19(32-20)23-16(13-30)6-4-8-18(23)29)36-11-9-22(33-36)34-10-5-7-17(14-34)25(31)37;1-28(2,3)40-27(39)34-15-20-24(25(34)36)21(12-19(31-20)23-16(13-30)6-4-8-18(23)29)35-11-9-22(32-35)33-10-5-7-17(14-33)26(37)38;24-15-5-1-3-13(10-25)20(15)16-9-18(21-17(28-16)11-27-23(21)33)31-8-6-19(29-31)30-7-2-4-14(12-30)22(26)32/h4,6,8-9,11-12,17H,5,7,10,14-15H2,1-3H3,(H2,31,37);4,6,8-9,11-12,17H,5,7,10,14-15H2,1-3H3,(H,37,38);1,3,5-6,8-9,14H,2,4,7,11-12H2,(H2,26,32)(H,27,33)
InChIKeySIEGMOWGXDQNGP-UHFFFAOYSA-N
MW1537.59 g/mol
LogP9.56
Rot. Bonds12

About tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide

tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide (PubChem CID 160842208) has the molecular formula C79H75F3N20O11 and a molecular weight of 1537.59 g/mol. Its IUPAC name is tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide.

Molecular Properties

Compound Nametert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide
PubChem CID160842208
Molecular FormulaC79H75F3N20O11
Molecular Weight1537.59 g/mol
Exact Mass1536.59
IUPAC Nametert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide
SMILESCC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCCC(C(=O)O)C4)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCCC(C(N)=O)C4)n3)c2C1=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(C(N)=O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C28H28FN7O4.C28H27FN6O5.C23H20FN7O2/c1-28(2,3)40-27(39)35-15-20-24(26(35)38)21(12-19(32-20)23-16(13-30)6-4-8-18(23)29)36-11-9-22(33-36)34-10-5-7-17(14-34)25(31)37;1-28(2,3)40-27(39)34-15-20-24(25(34)36)21(12-19(31-20)23-16(13-30)6-4-8-18(23)29)35-11-9-22(32-35)33-10-5-7-17(14-33)26(37)38;24-15-5-1-3-13(10-25)20(15)16-9-18(21-17(28-16)11-27-23(21)33)31-8-6-19(29-31)30-7-2-4-14(12-30)22(26)32/h4,6,8-9,11-12,17H,5,7,10,14-15H2,1-3H3,(H2,31,37);4,6,8-9,11-12,17H,5,7,10,14-15H2,1-3H3,(H,37,38);1,3,5-6,8-9,14H,2,4,7,11-12H2,(H2,26,32)(H,27,33)
InChIKeySIEGMOWGXDQNGP-UHFFFAOYSA-N
XLogP9.56
TPSA419.02 Ų
H-Bond Donors4
H-Bond Acceptors25
Rotatable Bonds12
Heavy Atoms113
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001537.59
LogP ≤ 59.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1025

Analyze tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethane;3-fluoro-2-[4-[3-(3-hydroxypyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 145270881
tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126655352
tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126655615
tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126655320
3-fluoro-2-[4-[3-[(3S)-3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642391
tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126655431
3-fluoro-2-[4-[3-[(3S,4S)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642407
3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126655258
2-[4-[3-[(4aR,7aS)-2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642475
3-fluoro-2-[4-[3-[(3S)-3-[2-[hydroxy(methyl)amino]ethyl]pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 145270772
3-fluoro-2-[4-[3-[(3S,4R)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-methoxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;methane
CID 159367576
tert-butyl 2-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]-4,6-dihydropyrrolo[3,4-c]pyrazole-5-carboxylate
CID 174146412

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide?
The IUPAC name of tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide (CID 160842208) is tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide.
What is the SMILES notation for tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide?
The canonical SMILES for tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide is CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCCC(C(=O)O)C4)n3)c2C1=O.CC(C)(C)OC(=O)N1Cc2nc(-c3c(F)cccc3C#N)cc(-n3ccc(N4CCCC(C(N)=O)C4)n3)c2C1=O.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCCC(C(N)=O)C3)n2)c2c(n1)CNC2=O.
What is the InChIKey of tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide?
The InChIKey is SIEGMOWGXDQNGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O4.C28H27FN6O5.C23H20FN7O2/c1-28(2,3)40-27(39)35-15-20-24(26(35)38)21(12-19(32-20)23-16(13-30)6-4-8-18(23)29)36-11-9-22(33-36)34-10-5-7-17(14-34)25(31)37;1-28(2,3)40-27(39)34-15-20-24(25(34)36)21(12-19(31-20)23-16(13-30)6-4-8-18(23)29)35-11-9-22(32-35)33-10-5-7-17(14-33)26(37)38;24-15-5-1-3-13(10-25)20(15)16-9-18(21-17(28-16)11-27-23(21)33)31-8-6-19(29-31)30-7-2-4-14(12-30)22(26)32/h4,6,8-9,11-12,17H,5,7,10,14-15H2,1-3H3,(H2,31,37);4,6,8-9,11-12,17H,5,7,10,14-15H2,1-3H3,(H,37,38);1,3,5-6,8-9,14H,2,4,7,11-12H2,(H2,26,32)(H,27,33).
What are the key properties of tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide?
tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide has a molecular weight of 1537.59 g/mol, XLogP of 9.56, 12 rotatable bonds, 4 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-(3-carbamoylpiperidin-1-yl)pyrazol-1-yl]-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;1-[1-[2-(2-cyano-6-fluorophenyl)-6-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxylic acid;1-[1-[2-(2-cyano-6-fluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]pyrazol-3-yl]piperidine-3-carboxamide is sourced from PubChem (CID 160842208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).