3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

C20H28N8 — CID 123133025

IUPAC3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCn1cc(C2CC3C(CN2)NNC3c2cccc(N3C[C@@H]4C[C@H]3CN4)n2)cn1
InChIInChI=1S/C20H28N8/c1-27-10-12(7-23-27)17-6-15-18(9-22-17)25-26-20(15)16-3-2-4-19(24-16)28-11-13-5-14(28)8-21-13/h2-4,7,10,13-15,17-18,20-22,25-26H,5-6,8-9,11H2,1H3/t13-,14-,15?,17?,18?,20?/m0/s1
InChIKeyHFGYFWXZJVAVHV-AEHINNJDSA-N
MW380.50 g/mol
LogP0.23
Rot. Bonds3

About 3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine

3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 123133025) has the molecular formula C20H28N8 and a molecular weight of 380.50 g/mol. Its IUPAC name is 3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID123133025
Molecular FormulaC20H28N8
Molecular Weight380.50 g/mol
Exact Mass380.24
IUPAC Name3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCn1cc(C2CC3C(CN2)NNC3c2cccc(N3C[C@@H]4C[C@H]3CN4)n2)cn1
InChIInChI=1S/C20H28N8/c1-27-10-12(7-23-27)17-6-15-18(9-22-17)25-26-20(15)16-3-2-4-19(24-16)28-11-13-5-14(28)8-21-13/h2-4,7,10,13-15,17-18,20-22,25-26H,5-6,8-9,11H2,1H3/t13-,14-,15?,17?,18?,20?/m0/s1
InChIKeyHFGYFWXZJVAVHV-AEHINNJDSA-N
XLogP0.23
TPSA82.07 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.50
LogP ≤ 50.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The IUPAC name of 3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 123133025) is 3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-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-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The canonical SMILES for 3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is Cn1cc(C2CC3C(CN2)NNC3c2cccc(N3C[C@@H]4C[C@H]3CN4)n2)cn1.
What is the InChIKey of 3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is HFGYFWXZJVAVHV-AEHINNJDSA-N. The full InChI is InChI=1S/C20H28N8/c1-27-10-12(7-23-27)17-6-15-18(9-22-17)25-26-20(15)16-3-2-4-19(24-16)28-11-13-5-14(28)8-21-13/h2-4,7,10,13-15,17-18,20-22,25-26H,5-6,8-9,11H2,1H3/t13-,14-,15?,17?,18?,20?/m0/s1.
What are the key properties of 3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine has a molecular weight of 380.50 g/mol, XLogP of 0.23, 3 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2-pyridinyl]-5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 123133025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).