2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide

C16H20FN7O — CID 78054600

IUPAC2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1cc(C2CC3C(CN2)NNC3c2cccc(F)n2)cn1
InChIInChI=1S/C16H20FN7O/c17-14-3-1-2-11(21-14)16-10-4-12(19-6-13(10)22-23-16)9-5-20-24(7-9)8-15(18)25/h1-3,5,7,10,12-13,16,19,22-23H,4,6,8H2,(H2,18,25)
InChIKeyXQCVEIKWSJXBEV-UHFFFAOYSA-N
MW345.38 g/mol
LogP-0.23
Rot. Bonds4

About 2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide

2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide (PubChem CID 78054600) has the molecular formula C16H20FN7O and a molecular weight of 345.38 g/mol. Its IUPAC name is 2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide.

Molecular Properties

Compound Name2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide
PubChem CID78054600
Molecular FormulaC16H20FN7O
Molecular Weight345.38 g/mol
Exact Mass345.17
IUPAC Name2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide
SMILESNC(=O)Cn1cc(C2CC3C(CN2)NNC3c2cccc(F)n2)cn1
InChIInChI=1S/C16H20FN7O/c17-14-3-1-2-11(21-14)16-10-4-12(19-6-13(10)22-23-16)9-5-20-24(7-9)8-15(18)25/h1-3,5,7,10,12-13,16,19,22-23H,4,6,8H2,(H2,18,25)
InChIKeyXQCVEIKWSJXBEV-UHFFFAOYSA-N
XLogP-0.23
TPSA109.89 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 5-0.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide?
The IUPAC name of 2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide (CID 78054600) is 2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide.
What is the SMILES notation for 2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide?
The canonical SMILES for 2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide is NC(=O)Cn1cc(C2CC3C(CN2)NNC3c2cccc(F)n2)cn1.
What is the InChIKey of 2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide?
The InChIKey is XQCVEIKWSJXBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FN7O/c17-14-3-1-2-11(21-14)16-10-4-12(19-6-13(10)22-23-16)9-5-20-24(7-9)8-15(18)25/h1-3,5,7,10,12-13,16,19,22-23H,4,6,8H2,(H2,18,25).
What are the key properties of 2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide?
2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide has a molecular weight of 345.38 g/mol, XLogP of -0.23, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[3-(6-fluoro-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyrazol-1-yl]acetamide is sourced from PubChem (CID 78054600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).