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

C24H21FN6O3 — CID 174146412

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1Cc2cn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)nc2C1
InChIInChI=1S/C24H21FN6O3/c1-24(2,3)34-23(33)30-10-14-11-31(29-18(14)12-30)19-7-16(28-17-9-27-22(32)21(17)19)20-13(8-26)5-4-6-15(20)25/h4-7,11H,9-10,12H2,1-3H3,(H,27,32)
InChIKeyYEAQTYQISFGGRG-UHFFFAOYSA-N
MW460.47 g/mol
LogP3.44
Rot. Bonds2

About 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

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 (PubChem CID 174146412) has the molecular formula C24H21FN6O3 and a molecular weight of 460.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID174146412
Molecular FormulaC24H21FN6O3
Molecular Weight460.47 g/mol
Exact Mass460.17
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1Cc2cn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)nc2C1
InChIInChI=1S/C24H21FN6O3/c1-24(2,3)34-23(33)30-10-14-11-31(29-18(14)12-30)19-7-16(28-17-9-27-22(32)21(17)19)20-13(8-26)5-4-6-15(20)25/h4-7,11H,9-10,12H2,1-3H3,(H,27,32)
InChIKeyYEAQTYQISFGGRG-UHFFFAOYSA-N
XLogP3.44
TPSA113.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.47
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

3-fluoro-2-[4-[3-(methylamino)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 145270795
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 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
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
tert-butyl 4-bromo-2-(2-cyano-6-fluorophenyl)-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 118348255
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
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;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 157308939
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
3-fluoro-2-[4-[3-[(2S)-5-hydroxy-2-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 169323266
3-fluoro-2-[4-[3-[(3S,4R)-4-hydroxy-3-morpholin-4-ylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642500
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1Cc2cn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)nc2C1.
What is the InChIKey of 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?
The InChIKey is YEAQTYQISFGGRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN6O3/c1-24(2,3)34-23(33)30-10-14-11-31(29-18(14)12-30)19-7-16(28-17-9-27-22(32)21(17)19)20-13(8-26)5-4-6-15(20)25/h4-7,11H,9-10,12H2,1-3H3,(H,27,32).
What are the key properties of 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?
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 has a molecular weight of 460.47 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174146412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).