[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone

C24H28Cl2N6O — CID 138617241

IUPAC[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone
SMILESCC(c1ccc(Cl)cc1Cl)n1ncc2ncc(C3CCN(C(=O)C4CCCCN4)CC3)nc21
InChIInChI=1S/C24H28Cl2N6O/c1-15(18-6-5-17(25)12-19(18)26)32-23-22(14-29-32)28-13-21(30-23)16-7-10-31(11-8-16)24(33)20-4-2-3-9-27-20/h5-6,12-16,20,27H,2-4,7-11H2,1H3
InChIKeyBTQRYXRKTNPUKY-UHFFFAOYSA-N
MW487.44 g/mol
LogP4.59
Rot. Bonds4

About [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone

[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone (PubChem CID 138617241) has the molecular formula C24H28Cl2N6O and a molecular weight of 487.44 g/mol. Its IUPAC name is [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone.

Molecular Properties

Compound Name[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone
PubChem CID138617241
Molecular FormulaC24H28Cl2N6O
Molecular Weight487.44 g/mol
Exact Mass486.17
IUPAC Name[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone
SMILESCC(c1ccc(Cl)cc1Cl)n1ncc2ncc(C3CCN(C(=O)C4CCCCN4)CC3)nc21
InChIInChI=1S/C24H28Cl2N6O/c1-15(18-6-5-17(25)12-19(18)26)32-23-22(14-29-32)28-13-21(30-23)16-7-10-31(11-8-16)24(33)20-4-2-3-9-27-20/h5-6,12-16,20,27H,2-4,7-11H2,1H3
InChIKeyBTQRYXRKTNPUKY-UHFFFAOYSA-N
XLogP4.59
TPSA75.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.44
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]-1-(piperidine-2-carbonyl)piperidin-3-yl] 2,2,2-trifluoroacetate
CID 138617246
[4-[3-[1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-piperidin-2-ylmethanone
CID 78121024
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-fluorobenzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 71582608
azetidin-2-yl-[4-[1-[1-(2,4-dichlorophenyl)ethyl]indazol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 149056884
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]-6-(trifluoromethyl)benzimidazol-5-yl]-3,6-dihydro-2H-pyridin-1-yl]-[(2R)-piperidin-2-yl]methanone
CID 71581672
[4-[5-chloro-4-[[(1R)-1-(2,4-dichlorophenyl)ethyl]amino]-6-methylpyrimidin-2-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 169253416
[(2R)-2-amino-4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzimidazol-5-yl]piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444756
[4-[3-[(1R)-1-(2,4-dichlorophenyl)ethyl]benzotriazol-5-yl]-2-(hydroxymethyl)piperazin-1-yl]-[(2R)-pyrrolidin-2-yl]methanone
CID 130444861
[4-(2-methylpyrazol-3-yl)piperidin-1-yl]-piperidin-2-ylmethanone;dihydrochloride
CID 119873977
[4-(3-chlorobenzoyl)piperazin-1-yl]-piperidin-2-ylmethanone;hydrochloride
CID 119278834
[4-[(4-chlorophenyl)-hydroxymethyl]piperidin-1-yl]-[(2S)-pyrrolidin-2-yl]methanone
CID 119321794
[(2R)-piperidin-2-yl]-(4-propan-2-ylazepan-1-yl)methanone
CID 113266870

Frequently Asked Questions

What is the IUPAC name of [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone?
The IUPAC name of [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone (CID 138617241) is [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone.
What is the SMILES notation for [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone?
The canonical SMILES for [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone is CC(c1ccc(Cl)cc1Cl)n1ncc2ncc(C3CCN(C(=O)C4CCCCN4)CC3)nc21.
What is the InChIKey of [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone?
The InChIKey is BTQRYXRKTNPUKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N6O/c1-15(18-6-5-17(25)12-19(18)26)32-23-22(14-29-32)28-13-21(30-23)16-7-10-31(11-8-16)24(33)20-4-2-3-9-27-20/h5-6,12-16,20,27H,2-4,7-11H2,1H3.
What are the key properties of [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone?
[4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone has a molecular weight of 487.44 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-[1-(2,4-dichlorophenyl)ethyl]pyrazolo[3,4-b]pyrazin-6-yl]piperidin-1-yl]-piperidin-2-ylmethanone is sourced from PubChem (CID 138617241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).