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

C22H33FN8 — CID 78054581

IUPAC1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine
SMILESNC1CCCCN(c2cccc(C3NNC4CNC(c5cnn(CCF)c5)CC43)n2)C1
InChIInChI=1S/C22H33FN8/c23-7-9-31-13-15(11-26-31)19-10-17-20(12-25-19)28-29-22(17)18-5-3-6-21(27-18)30-8-2-1-4-16(24)14-30/h3,5-6,11,13,16-17,19-20,22,25,28-29H,1-2,4,7-10,12,14,24H2
InChIKeyVNUFBNDONOTXIU-UHFFFAOYSA-N
MW428.56 g/mol
LogP1.43
Rot. Bonds5

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

1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine (PubChem CID 78054581) has the molecular formula C22H33FN8 and a molecular weight of 428.56 g/mol. Its IUPAC name is 1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine.

Molecular Properties

Compound Name1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine
PubChem CID78054581
Molecular FormulaC22H33FN8
Molecular Weight428.56 g/mol
Exact Mass428.28
IUPAC Name1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine
SMILESNC1CCCCN(c2cccc(C3NNC4CNC(c5cnn(CCF)c5)CC43)n2)C1
InChIInChI=1S/C22H33FN8/c23-7-9-31-13-15(11-26-31)19-10-17-20(12-25-19)28-29-22(17)18-5-3-6-21(27-18)30-8-2-1-4-16(24)14-30/h3,5-6,11,13,16-17,19-20,22,25,28-29H,1-2,4,7-10,12,14,24H2
InChIKeyVNUFBNDONOTXIU-UHFFFAOYSA-N
XLogP1.43
TPSA96.06 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.56
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine with MolForge

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Launch Full Analysis

Related Compounds

(3R)-1-[6-[5-(1-ethylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-3-methyl-2-pyridinyl]piperidin-3-amine
CID 123133183
2-[(3R)-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]piperidin-3-yl]ethanamine
CID 123133038
(3S)-1-[3-ethenyl-6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-amine
CID 123133164
(3R)-3-methyl-1-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]piperidin-3-ol
CID 123133171
4-fluoro-1-[6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]piperidin-3-ol
CID 123133178
(3R)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]piperidin-3-amine
CID 123133080
4-N-[6-[5-(1-methylpyrazol-4-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]cyclohexane-1,4-diamine
CID 123133049
(3S)-1-[3-methyl-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]pyrrolidin-3-amine
CID 123133106
(4S)-1-[3-bromo-6-(5-pyridin-3-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl)-2-pyridinyl]azepan-4-amine
CID 123133101
(3S)-1-[5-[3-(2-fluorophenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]-3-pyridinyl]piperidin-3-amine
CID 123132998
1-methyl-4-[3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-5-yl]pyridin-2-one
CID 78054493
5-(5-methylsulfonyl-3-pyridinyl)-3-(6-piperazin-1-yl-2-pyridinyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
CID 78054595

Frequently Asked Questions

What is the IUPAC name of 1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine?
The IUPAC name of 1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine (CID 78054581) is 1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine.
What is the SMILES notation for 1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine?
The canonical SMILES for 1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine is NC1CCCCN(c2cccc(C3NNC4CNC(c5cnn(CCF)c5)CC43)n2)C1.
What is the InChIKey of 1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine?
The InChIKey is VNUFBNDONOTXIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33FN8/c23-7-9-31-13-15(11-26-31)19-10-17-20(12-25-19)28-29-22(17)18-5-3-6-21(27-18)30-8-2-1-4-16(24)14-30/h3,5-6,11,13,16-17,19-20,22,25,28-29H,1-2,4,7-10,12,14,24H2.
What are the key properties of 1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine?
1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine has a molecular weight of 428.56 g/mol, XLogP of 1.43, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-[5-[1-(2-fluoroethyl)pyrazol-4-yl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridin-3-yl]-2-pyridinyl]azepan-3-amine is sourced from PubChem (CID 78054581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).