5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

C21H31FN8 — CID 78054593

IUPAC5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNCC(F)C3)n2)cn1
InChIInChI=1S/C21H31FN8/c1-2-30-12-14(9-25-30)18-8-16-19(11-24-18)27-28-21(16)17-4-3-5-20(26-17)29-7-6-23-10-15(22)13-29/h3-5,9,12,15-16,18-19,21,23-24,27-28H,2,6-8,10-11,13H2,1H3
InChIKeyFXFPIDPIUTZVIB-UHFFFAOYSA-N
MW414.53 g/mol
LogP0.91
Rot. Bonds4

About 5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 78054593) has the molecular formula C21H31FN8 and a molecular weight of 414.53 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID78054593
Molecular FormulaC21H31FN8
Molecular Weight414.53 g/mol
Exact Mass414.27
IUPAC Name5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNCC(F)C3)n2)cn1
InChIInChI=1S/C21H31FN8/c1-2-30-12-14(9-25-30)18-8-16-19(11-24-18)27-28-21(16)17-4-3-5-20(26-17)29-7-6-23-10-15(22)13-29/h3-5,9,12,15-16,18-19,21,23-24,27-28H,2,6-8,10-11,13H2,1H3
InChIKeyFXFPIDPIUTZVIB-UHFFFAOYSA-N
XLogP0.91
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 78054593) is 5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is CCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNCC(F)C3)n2)cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is FXFPIDPIUTZVIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN8/c1-2-30-12-14(9-25-30)18-8-16-19(11-24-18)27-28-21(16)17-4-3-5-20(26-17)29-7-6-23-10-15(22)13-29/h3-5,9,12,15-16,18-19,21,23-24,27-28H,2,6-8,10-11,13H2,1H3.
What are the key properties of 5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 414.53 g/mol, XLogP of 0.91, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)-3-[6-(6-fluoro-1,4-diazepan-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 78054593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).