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

C21H30F2N8 — CID 78054577

IUPAC3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNCC(F)(F)C3)n2)cn1
InChIInChI=1S/C21H30F2N8/c1-2-31-11-14(9-26-31)17-8-15-18(10-25-17)28-29-20(15)16-4-3-5-19(27-16)30-7-6-24-12-21(22,23)13-30/h3-5,9,11,15,17-18,20,24-25,28-29H,2,6-8,10,12-13H2,1H3
InChIKeyUJBIIPOMISHHSV-UHFFFAOYSA-N
MW432.52 g/mol
LogP1.21
Rot. Bonds4

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

3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 78054577) has the molecular formula C21H30F2N8 and a molecular weight of 432.52 g/mol. Its IUPAC name is 3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID78054577
Molecular FormulaC21H30F2N8
Molecular Weight432.52 g/mol
Exact Mass432.26
IUPAC Name3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNCC(F)(F)C3)n2)cn1
InChIInChI=1S/C21H30F2N8/c1-2-31-11-14(9-26-31)17-8-15-18(10-25-17)28-29-20(15)16-4-3-5-19(27-16)30-7-6-24-12-21(22,23)13-30/h3-5,9,11,15,17-18,20,24-25,28-29H,2,6-8,10,12-13H2,1H3
InChIKeyUJBIIPOMISHHSV-UHFFFAOYSA-N
XLogP1.21
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 51.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 78054577) is 3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.
What is the SMILES notation for 3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is CCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCNCC(F)(F)C3)n2)cn1.
What is the InChIKey of 3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is UJBIIPOMISHHSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N8/c1-2-31-11-14(9-26-31)17-8-15-18(10-25-17)28-29-20(15)16-4-3-5-19(27-16)30-7-6-24-12-21(22,23)13-30/h3-5,9,11,15,17-18,20,24-25,28-29H,2,6-8,10,12-13H2,1H3.
What are the key properties of 3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 432.52 g/mol, XLogP of 1.21, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(6,6-difluoro-1,4-diazepan-1-yl)-2-pyridinyl]-5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 78054577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).