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

C29H31FN6O5 — CID 126655615

IUPACtert-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
SMILESCO[C@@H]1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C[C@]1(C)O
InChIInChI=1S/C29H31FN6O5/c1-28(2,3)41-27(38)35-15-20-25(26(35)37)21(13-19(32-20)24-17(14-31)7-6-8-18(24)30)36-12-10-23(33-36)34-11-9-22(40-5)29(4,39)16-34/h6-8,10,12-13,22,39H,9,11,15-16H2,1-5H3/t22-,29+/m1/s1
InChIKeyVYDJEIZQKBCCJL-MNNSJKJDSA-N
MW562.60 g/mol
LogP3.81
Rot. Bonds4

About 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

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 (PubChem CID 126655615) has the molecular formula C29H31FN6O5 and a molecular weight of 562.60 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID126655615
Molecular FormulaC29H31FN6O5
Molecular Weight562.60 g/mol
Exact Mass562.23
IUPAC Nametert-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
SMILESCO[C@@H]1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C[C@]1(C)O
InChIInChI=1S/C29H31FN6O5/c1-28(2,3)41-27(38)35-15-20-25(26(35)37)21(13-19(32-20)24-17(14-31)7-6-8-18(24)30)36-12-10-23(33-36)34-11-9-22(40-5)29(4,39)16-34/h6-8,10,12-13,22,39H,9,11,15-16H2,1-5H3/t22-,29+/m1/s1
InChIKeyVYDJEIZQKBCCJL-MNNSJKJDSA-N
XLogP3.81
TPSA133.81 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.60
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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-[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,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-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
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
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
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-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
CID 126672207
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
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CO[C@@H]1CCN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C[C@]1(C)O.
What is the InChIKey of 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?
The InChIKey is VYDJEIZQKBCCJL-MNNSJKJDSA-N. The full InChI is InChI=1S/C29H31FN6O5/c1-28(2,3)41-27(38)35-15-20-25(26(35)37)21(13-19(32-20)24-17(14-31)7-6-8-18(24)30)36-12-10-23(33-36)34-11-9-22(40-5)29(4,39)16-34/h6-8,10,12-13,22,39H,9,11,15-16H2,1-5H3/t22-,29+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 562.60 g/mol, XLogP of 3.81, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126655615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).