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

C23H21FN6O2 — CID 169323266

IUPAC3-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
SMILESC[C@H]1CCC(O)CN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1
InChIInChI=1S/C23H21FN6O2/c1-13-5-6-15(31)12-29(13)20-7-8-30(28-20)19-9-17(27-18-11-26-23(32)22(18)19)21-14(10-25)3-2-4-16(21)24/h2-4,7-9,13,15,31H,5-6,11-12H2,1H3,(H,26,32)/t13-,15?/m0/s1
InChIKeyVDWYPOFCGPXPNL-CFMCSPIPSA-N
MW432.46 g/mol
LogP2.54
Rot. Bonds3

About 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

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 (PubChem CID 169323266) has the molecular formula C23H21FN6O2 and a molecular weight of 432.46 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID169323266
Molecular FormulaC23H21FN6O2
Molecular Weight432.46 g/mol
Exact Mass432.17
IUPAC Name3-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
SMILESC[C@H]1CCC(O)CN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1
InChIInChI=1S/C23H21FN6O2/c1-13-5-6-15(31)12-29(13)20-7-8-30(28-20)19-9-17(27-18-11-26-23(32)22(18)19)21-14(10-25)3-2-4-16(21)24/h2-4,7-9,13,15,31H,5-6,11-12H2,1H3,(H,26,32)/t13-,15?/m0/s1
InChIKeyVDWYPOFCGPXPNL-CFMCSPIPSA-N
XLogP2.54
TPSA107.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.46
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H]1CCC(O)CN1c1ccn(-c2cc(-c3c(F)cccc3C#N)nc3c2C(=O)NC3)n1.
What is the InChIKey of 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?
The InChIKey is VDWYPOFCGPXPNL-CFMCSPIPSA-N. The full InChI is InChI=1S/C23H21FN6O2/c1-13-5-6-15(31)12-29(13)20-7-8-30(28-20)19-9-17(27-18-11-26-23(32)22(18)19)21-14(10-25)3-2-4-16(21)24/h2-4,7-9,13,15,31H,5-6,11-12H2,1H3,(H,26,32)/t13-,15?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 432.46 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169323266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).