tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C49H46F2N12O8 — CID 157266014

IUPACtert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILES[2H]C([2H])([2H])O[C@H]1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C[C@H]1O.[2H]C([2H])([2H])O[C@H]1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@H]1O
InChIInChI=1S/C27H27FN6O5.C22H19FN6O3/c1-27(2,3)39-26(37)33-12-18-24(25(33)36)19(10-17(30-18)23-15(11-29)6-5-7-16(23)28)34-9-8-22(31-34)32-13-20(35)21(14-32)38-4;1-32-18-11-28(10-17(18)30)19-5-6-29(27-19)16-7-14(26-15-9-25-22(31)21(15)16)20-12(8-24)3-2-4-13(20)23/h5-10,20-21,35H,12-14H2,1-4H3;2-7,17-18,30H,9-11H2,1H3,(H,25,31)/t20-,21+;17-,18+/m11/s1/i4D3;1D3
InChIKeyAXZSZSVRMFXHKB-RVLJACJJSA-N
MW975.02 g/mol
LogP4.42
Rot. Bonds10

About tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 157266014) has the molecular formula C49H46F2N12O8 and a molecular weight of 975.02 g/mol. Its IUPAC name is tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Nametert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID157266014
Molecular FormulaC49H46F2N12O8
Molecular Weight975.02 g/mol
Exact Mass974.39
IUPAC Nametert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILES[2H]C([2H])([2H])O[C@H]1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C[C@H]1O.[2H]C([2H])([2H])O[C@H]1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@H]1O
InChIInChI=1S/C27H27FN6O5.C22H19FN6O3/c1-27(2,3)39-26(37)33-12-18-24(25(33)36)19(10-17(30-18)23-15(11-29)6-5-7-16(23)28)34-9-8-22(31-34)32-13-20(35)21(14-32)38-4;1-32-18-11-28(10-17(18)30)19-5-6-29(27-19)16-7-14(26-15-9-25-22(31)21(15)16)20-12(8-24)3-2-4-13(20)23/h5-10,20-21,35H,12-14H2,1-4H3;2-7,17-18,30H,9-11H2,1H3,(H,25,31)/t20-,21+;17-,18+/m11/s1/i4D3;1D3
InChIKeyAXZSZSVRMFXHKB-RVLJACJJSA-N
XLogP4.42
TPSA250.11 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds10
Heavy Atoms71
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500975.02
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Analyze tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile with MolForge

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Related Compounds

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
2-[4-[3-(1,4-Dioxa-7-azaspiro[4.4]nonan-7-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642316
2-[4-[3-[(3R,4S)-3,4-dihydroxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642343
3-fluoro-2-[4-[3-[(3S)-3-hydroxypyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642350
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 126642353
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
2-[4-[3-[(3S,4R)-3,4-dihydroxy-3-methylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
CID 126642376
3-Fluoro-2-[4-[3-(3-hydroxy-2,2-dimethylpyrrolidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642382
3-Fluoro-2-[4-[3-(4-fluoro-3-hydroxypiperidin-1-yl)pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642414
3-fluoro-2-[4-[3-[(2S,3R)-3-hydroxy-2-methylpyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642453
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-[(3S,4R)-4-fluoro-3-hydroxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
CID 126642482

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 157266014) is tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is [2H]C([2H])([2H])O[C@H]1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)N(C(=O)OC(C)(C)C)C4)n2)C[C@H]1O.[2H]C([2H])([2H])O[C@H]1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@H]1O.
What is the InChIKey of tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is AXZSZSVRMFXHKB-RVLJACJJSA-N. The full InChI is InChI=1S/C27H27FN6O5.C22H19FN6O3/c1-27(2,3)39-26(37)33-12-18-24(25(33)36)19(10-17(30-18)23-15(11-29)6-5-7-16(23)28)34-9-8-22(31-34)32-13-20(35)21(14-32)38-4;1-32-18-11-28(10-17(18)30)19-5-6-29(27-19)16-7-14(26-15-9-25-22(31)21(15)16)20-12(8-24)3-2-4-13(20)23/h5-10,20-21,35H,12-14H2,1-4H3;2-7,17-18,30H,9-11H2,1H3,(H,25,31)/t20-,21+;17-,18+/m11/s1/i4D3;1D3.
What are the key properties of tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 975.02 g/mol, XLogP of 4.42, 10 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(2-cyano-6-fluorophenyl)-4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate;3-fluoro-2-[4-[3-[(3R,4S)-3-hydroxy-4-(trideuteriomethoxy)pyrrolidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 157266014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).