3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

C23H21FN6O3 — CID 126642437

IUPAC3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCO[C@@H]1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CC[C@H]1O
InChIInChI=1S/C23H21FN6O3/c1-33-19-12-29(7-5-18(19)31)20-6-8-30(28-20)17-9-15(27-16-11-26-23(32)22(16)17)21-13(10-25)3-2-4-14(21)24/h2-4,6,8-9,18-19,31H,5,7,11-12H2,1H3,(H,26,32)/t18-,19-/m1/s1
InChIKeyVZADGFFPADIHLS-RTBURBONSA-N
MW448.46 g/mol
LogP1.77
Rot. Bonds4

About 3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile

3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (PubChem CID 126642437) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.

Molecular Properties

Compound Name3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
PubChem CID126642437
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile
SMILESCO[C@@H]1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CC[C@H]1O
InChIInChI=1S/C23H21FN6O3/c1-33-19-12-29(7-5-18(19)31)20-6-8-30(28-20)17-9-15(27-16-11-26-23(32)22(16)17)21-13(10-25)3-2-4-14(21)24/h2-4,6,8-9,18-19,31H,5,7,11-12H2,1H3,(H,26,32)/t18-,19-/m1/s1
InChIKeyVZADGFFPADIHLS-RTBURBONSA-N
XLogP1.77
TPSA116.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The IUPAC name of 3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile (CID 126642437) is 3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile.
What is the SMILES notation for 3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The canonical SMILES for 3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is CO[C@@H]1CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)CC[C@H]1O.
What is the InChIKey of 3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
The InChIKey is VZADGFFPADIHLS-RTBURBONSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-33-19-12-29(7-5-18(19)31)20-6-8-30(28-20)17-9-15(27-16-11-26-23(32)22(16)17)21-13(10-25)3-2-4-14(21)24/h2-4,6,8-9,18-19,31H,5,7,11-12H2,1H3,(H,26,32)/t18-,19-/m1/s1.
What are the key properties of 3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile?
3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile has a molecular weight of 448.46 g/mol, XLogP of 1.77, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-2-[4-[3-[(3R,4R)-4-hydroxy-3-methoxypiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]benzonitrile is sourced from PubChem (CID 126642437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).