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

C21H31FN8 — CID 78054876

IUPAC3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCCNCC3)n2)cn1
InChIInChI=1S/C21H31FN8/c22-5-9-30-14-15(12-25-30)18-11-16-19(13-24-18)27-28-21(16)17-3-1-4-20(26-17)29-8-2-6-23-7-10-29/h1,3-4,12,14,16,18-19,21,23-24,27-28H,2,5-11,13H2
InChIKeyKWCULMKTMNIWLS-UHFFFAOYSA-N
MW414.53 g/mol
LogP0.92
Rot. Bonds5

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

3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 78054876) has the molecular formula C21H31FN8 and a molecular weight of 414.53 g/mol. Its IUPAC name is 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID78054876
Molecular FormulaC21H31FN8
Molecular Weight414.53 g/mol
Exact Mass414.27
IUPAC Name3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESFCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCCNCC3)n2)cn1
InChIInChI=1S/C21H31FN8/c22-5-9-30-14-15(12-25-30)18-11-16-19(13-24-18)27-28-21(16)17-3-1-4-20(26-17)29-8-2-6-23-7-10-29/h1,3-4,12,14,16,18-19,21,23-24,27-28H,2,5-11,13H2
InChIKeyKWCULMKTMNIWLS-UHFFFAOYSA-N
XLogP0.92
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 50.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 78054876) is 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-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-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is FCCn1cc(C2CC3C(CN2)NNC3c2cccc(N3CCCNCC3)n2)cn1.
What is the InChIKey of 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is KWCULMKTMNIWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN8/c22-5-9-30-14-15(12-25-30)18-11-16-19(13-24-18)27-28-21(16)17-3-1-4-20(26-17)29-8-2-6-23-7-10-29/h1,3-4,12,14,16,18-19,21,23-24,27-28H,2,5-11,13H2.
What are the key properties of 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-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 0.92, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(1,4-diazepan-1-yl)-2-pyridinyl]-5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 78054876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).