2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C75H72F3N21O6 — CID 157341540

IUPAC2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCN1CCN(C2CCCN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)NC5)n3)C2)CC1.C[C@@]1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@@](C)(O)C1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC4(CCNC4=O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C27H29FN8O.C24H20FN7O2.C24H23FN6O3/c1-33-10-12-34(13-11-33)19-5-3-8-35(17-19)24-7-9-36(32-24)23-14-21(31-22-16-30-27(37)26(22)23)25-18(15-29)4-2-6-20(25)28;25-15-3-1-2-14(11-26)20(15)16-10-18(21-17(29-16)12-28-22(21)33)32-8-4-19(30-32)31-9-6-24(13-31)5-7-27-23(24)34;1-23(33)11-24(2,34)13-30(12-23)19-6-7-31(29-19)18-8-16(28-17-10-27-22(32)21(17)18)20-14(9-26)4-3-5-15(20)25/h2,4,6-7,9,14,19H,3,5,8,10-13,16-17H2,1H3,(H,30,37);1-4,8,10H,5-7,9,12-13H2,(H,27,34)(H,28,33);3-8,33-34H,10-13H2,1-2H3,(H,27,32)/t;;23-,24-/m..0/s1
InChIKeyBGLMUTLKRPCSMX-FFDCJEOYSA-N
MW1420.54 g/mol
LogP6.21
Rot. Bonds10

About 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 157341540) has the molecular formula C75H72F3N21O6 and a molecular weight of 1420.54 g/mol. Its IUPAC name is 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID157341540
Molecular FormulaC75H72F3N21O6
Molecular Weight1420.54 g/mol
Exact Mass1419.59
IUPAC Name2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCN1CCN(C2CCCN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)NC5)n3)C2)CC1.C[C@@]1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@@](C)(O)C1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC4(CCNC4=O)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C27H29FN8O.C24H20FN7O2.C24H23FN6O3/c1-33-10-12-34(13-11-33)19-5-3-8-35(17-19)24-7-9-36(32-24)23-14-21(31-22-16-30-27(37)26(22)23)25-18(15-29)4-2-6-20(25)28;25-15-3-1-2-14(11-26)20(15)16-10-18(21-17(29-16)12-28-22(21)33)32-8-4-19(30-32)31-9-6-24(13-31)5-7-27-23(24)34;1-23(33)11-24(2,34)13-30(12-23)19-6-7-31(29-19)18-8-16(28-17-10-27-22(32)21(17)18)20-14(9-26)4-3-5-15(20)25/h2,4,6-7,9,14,19H,3,5,8,10-13,16-17H2,1H3,(H,30,37);1-4,8,10H,5-7,9,12-13H2,(H,27,34)(H,28,33);3-8,33-34H,10-13H2,1-2H3,(H,27,32)/t;;23-,24-/m..0/s1
InChIKeyBGLMUTLKRPCSMX-FFDCJEOYSA-N
XLogP6.21
TPSA336.56 Ų
H-Bond Donors6
H-Bond Acceptors23
Rotatable Bonds10
Heavy Atoms105
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001420.54
LogP ≤ 56.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1023

Analyze 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile 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

3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642330
3-Fluoro-2-[4-[3-(3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642366
3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642481
3-Fluoro-2-[4-[3-(4-fluoro-3-hydroxy-3-methylpiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642226
3-fluoro-2-[4-[3-[(3R)-3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642275
3-Fluoro-2-[4-[3-[3-hydroxy-3-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642278
3-Fluoro-2-[4-[3-[3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642333
3-fluoro-2-[4-[3-[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642357
3-Fluoro-2-[4-[3-(3-hydroxy-3-methylpyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642358
3-fluoro-2-[4-[3-[(3S)-3-hydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642363
2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642412
3-fluoro-2-[4-[3-[(3S)-3-hydroxy-3-(trifluoromethyl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642425

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 157341540) is 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CN1CCN(C2CCCN(c3ccn(-c4cc(-c5c(F)cccc5C#N)nc5c4C(=O)NC5)n3)C2)CC1.C[C@@]1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@@](C)(O)C1.N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CCC4(CCNC4=O)C3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is BGLMUTLKRPCSMX-FFDCJEOYSA-N. The full InChI is InChI=1S/C27H29FN8O.C24H20FN7O2.C24H23FN6O3/c1-33-10-12-34(13-11-33)19-5-3-8-35(17-19)24-7-9-36(32-24)23-14-21(31-22-16-30-27(37)26(22)23)25-18(15-29)4-2-6-20(25)28;25-15-3-1-2-14(11-26)20(15)16-10-18(21-17(29-16)12-28-22(21)33)32-8-4-19(30-32)31-9-6-24(13-31)5-7-27-23(24)34;1-23(33)11-24(2,34)13-30(12-23)19-6-7-31(29-19)18-8-16(28-17-10-27-22(32)21(17)18)20-14(9-26)4-3-5-15(20)25/h2,4,6-7,9,14,19H,3,5,8,10-13,16-17H2,1H3,(H,30,37);1-4,8,10H,5-7,9,12-13H2,(H,27,34)(H,28,33);3-8,33-34H,10-13H2,1-2H3,(H,27,32)/t;;23-,24-/m..0/s1.
What are the key properties of 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 1420.54 g/mol, XLogP of 6.21, 10 rotatable bonds, 6 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile;3-fluoro-2-[4-[3-[3-(4-methylpiperazin-1-yl)piperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile;3-fluoro-2-[5-oxo-4-[3-(1-oxo-2,7-diazaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 157341540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).