2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

C24H23FN6O3 — CID 126642412

IUPAC2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESC[C@@]1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@@](C)(O)C1
InChIInChI=1S/C24H23FN6O3/c1-23(33)11-24(2,34)13-30(12-23)19-6-7-31(29-19)18-8-16(28-17-10-27-22(32)21(17)18)20-14(9-26)4-3-5-15(20)25/h3-8,33-34H,10-13H2,1-2H3,(H,27,32)/t23-,24-/m0/s1
InChIKeyYZTABUCBUBWGDU-ZEQRLZLVSA-N
MW462.49 g/mol
LogP1.90
Rot. Bonds3

About 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (PubChem CID 126642412) has the molecular formula C24H23FN6O3 and a molecular weight of 462.49 g/mol. Its IUPAC name is 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
PubChem CID126642412
Molecular FormulaC24H23FN6O3
Molecular Weight462.49 g/mol
Exact Mass462.18
IUPAC Name2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESC[C@@]1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@@](C)(O)C1
InChIInChI=1S/C24H23FN6O3/c1-23(33)11-24(2,34)13-30(12-23)19-6-7-31(29-19)18-8-16(28-17-10-27-22(32)21(17)18)20-14(9-26)4-3-5-15(20)25/h3-8,33-34H,10-13H2,1-2H3,(H,27,32)/t23-,24-/m0/s1
InChIKeyYZTABUCBUBWGDU-ZEQRLZLVSA-N
XLogP1.90
TPSA127.30 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.49
LogP ≤ 51.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (CID 126642412) is 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.
What is the SMILES notation for 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is C[C@@]1(O)CN(c2ccn(-c3cc(-c4c(F)cccc4C#N)nc4c3C(=O)NC4)n2)C[C@@](C)(O)C1.
What is the InChIKey of 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The InChIKey is YZTABUCBUBWGDU-ZEQRLZLVSA-N. The full InChI is InChI=1S/C24H23FN6O3/c1-23(33)11-24(2,34)13-30(12-23)19-6-7-31(29-19)18-8-16(28-17-10-27-22(32)21(17)18)20-14(9-26)4-3-5-15(20)25/h3-8,33-34H,10-13H2,1-2H3,(H,27,32)/t23-,24-/m0/s1.
What are the key properties of 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile has a molecular weight of 462.49 g/mol, XLogP of 1.90, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(3S,5S)-3,5-dihydroxy-3,5-dimethylpiperidin-1-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 126642412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).