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

C21H31FN8 — CID 78054518

IUPAC5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCC1CN(c2cccc(C3NNC4CNC(c5cnn(CCF)c5)CC43)n2)CCN1
InChIInChI=1S/C21H31FN8/c1-14-12-29(8-6-23-14)20-4-2-3-17(26-20)21-16-9-18(24-11-19(16)27-28-21)15-10-25-30(13-15)7-5-22/h2-4,10,13-14,16,18-19,21,23-24,27-28H,5-9,11-12H2,1H3
InChIKeyYZSAUBVLTJUUCC-UHFFFAOYSA-N
MW414.53 g/mol
LogP0.91
Rot. Bonds5

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

5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (PubChem CID 78054518) has the molecular formula C21H31FN8 and a molecular weight of 414.53 g/mol. Its IUPAC name is 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine.

Molecular Properties

Compound Name5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
PubChem CID78054518
Molecular FormulaC21H31FN8
Molecular Weight414.53 g/mol
Exact Mass414.27
IUPAC Name5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine
SMILESCC1CN(c2cccc(C3NNC4CNC(c5cnn(CCF)c5)CC43)n2)CCN1
InChIInChI=1S/C21H31FN8/c1-14-12-29(8-6-23-14)20-4-2-3-17(26-20)21-16-9-18(24-11-19(16)27-28-21)15-10-25-30(13-15)7-5-22/h2-4,10,13-14,16,18-19,21,23-24,27-28H,5-9,11-12H2,1H3
InChIKeyYZSAUBVLTJUUCC-UHFFFAOYSA-N
XLogP0.91
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 ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

Avapritinib
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1-{6-[(3r)-4,4-Difluoropiperidin-3-Yl]pyridin-2-Yl}-6-(6-Methylpyrazin-2-Yl)-1h-Pyrazolo[4,3-C]pyridine
CID 89914568
5-fluoro-N-[5-(4-methylpiperazin-1-yl)pyridin-2-yl]-4-[(4S)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 146680833
5-fluoro-N-[5-(4-methylpiperazin-1-yl)-2-pyridinyl]-4-[(4R)-4-methyl-5,6,7,8-tetrahydro-4H-pyrazolo[1,5-a]azepin-3-yl]pyrimidin-2-amine
CID 146681117
4-[3-(1-Methylethyl)-1h-Pyrazol-4-Yl]-N-(1-Methylpiperidin-4-Yl)pyrimidin-2-Amine
CID 49800099
N-{6-[(2s)-2-Methylpyrrolidin-1-Yl]pyridin-2-Yl}-6-Phenylimidazo[1,2-B]pyridazin-8-Amine
CID 71525988
N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-1-(Propan-2-Yl)-2-(1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridin-6-Amine
CID 86278566
N-[2-(4-Methoxypiperidin-1-Yl)pyrimidin-4-Yl]-2-(1h-Pyrazol-4-Yl)-1h-Pyrrolo[3,2-C]pyridin-6-Amine
CID 86278567
US20230339900, Example 20
CID 162761031
N-ethyl-6-[1-(6-piperazin-1-yl-2-pyridinyl)pyrazolo[4,3-c]pyridin-6-yl]pyrazin-2-amine
CID 89914090
(R)-3-(6-(1-(4-fluorophenyl)-2-methylpropylamino)pyrimidin-4-yl)pyrazolo[1,5-a]pyrimidin-2-amine
CID 44159001
Isopropyl-[6-piperazin-1-yl-4-(1H-pyrazol-4-yl)[2,4'']bipyridinyl-2''-yl]amine
CID 46899553

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-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-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine (CID 78054518) is 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-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-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-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-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is CC1CN(c2cccc(C3NNC4CNC(c5cnn(CCF)c5)CC43)n2)CCN1.
What is the InChIKey of 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
The InChIKey is YZSAUBVLTJUUCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31FN8/c1-14-12-29(8-6-23-14)20-4-2-3-17(26-20)21-16-9-18(24-11-19(16)27-28-21)15-10-25-30(13-15)7-5-22/h2-4,10,13-14,16,18-19,21,23-24,27-28H,5-9,11-12H2,1H3.
What are the key properties of 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine?
5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-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, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-fluoroethyl)pyrazol-4-yl]-3-[6-(3-methylpiperazin-1-yl)-2-pyridinyl]-2,3,3a,4,5,6,7,7a-octahydro-1H-pyrazolo[3,4-c]pyridine is sourced from PubChem (CID 78054518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).