2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

C25H23FN6O4 — CID 135224048

IUPAC2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC4C[C@@]4(OC[C@@H](O)CO)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C25H23FN6O4/c26-17-3-1-2-14(8-27)22(17)18-6-20(23-19(29-18)9-28-24(23)35)32-5-4-21(30-32)31-10-15-7-25(15,13-31)36-12-16(34)11-33/h1-6,15-16,33-34H,7,9-13H2,(H,28,35)/t15?,16-,25+/m0/s1
InChIKeyTUVLUHMZMYMNQG-LKBDBTCNSA-N
MW490.50 g/mol
LogP1.14
Rot. Bonds7

About 2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile

2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (PubChem CID 135224048) has the molecular formula C25H23FN6O4 and a molecular weight of 490.50 g/mol. Its IUPAC name is 2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile.

Molecular Properties

Compound Name2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
PubChem CID135224048
Molecular FormulaC25H23FN6O4
Molecular Weight490.50 g/mol
Exact Mass490.18
IUPAC Name2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile
SMILESN#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC4C[C@@]4(OC[C@@H](O)CO)C3)n2)c2c(n1)CNC2=O
InChIInChI=1S/C25H23FN6O4/c26-17-3-1-2-14(8-27)22(17)18-6-20(23-19(29-18)9-28-24(23)35)32-5-4-21(30-32)31-10-15-7-25(15,13-31)36-12-16(34)11-33/h1-6,15-16,33-34H,7,9-13H2,(H,28,35)/t15?,16-,25+/m0/s1
InChIKeyTUVLUHMZMYMNQG-LKBDBTCNSA-N
XLogP1.14
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.50
LogP ≤ 51.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze 2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The IUPAC name of 2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile (CID 135224048) is 2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-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-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The canonical SMILES for 2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is N#Cc1cccc(F)c1-c1cc(-n2ccc(N3CC4C[C@@]4(OC[C@@H](O)CO)C3)n2)c2c(n1)CNC2=O.
What is the InChIKey of 2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
The InChIKey is TUVLUHMZMYMNQG-LKBDBTCNSA-N. The full InChI is InChI=1S/C25H23FN6O4/c26-17-3-1-2-14(8-27)22(17)18-6-20(23-19(29-18)9-28-24(23)35)32-5-4-21(30-32)31-10-15-7-25(15,13-31)36-12-16(34)11-33/h1-6,15-16,33-34H,7,9-13H2,(H,28,35)/t15?,16-,25+/m0/s1.
What are the key properties of 2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile?
2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile has a molecular weight of 490.50 g/mol, XLogP of 1.14, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-[(1S)-1-[(2S)-2,3-dihydroxypropoxy]-3-azabicyclo[3.1.0]hexan-3-yl]pyrazol-1-yl]-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-2-yl]-3-fluorobenzonitrile is sourced from PubChem (CID 135224048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).