1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

C18H18Cl2F2N6 — CID 149237022

IUPAC1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2C(F)F)CC1
InChIInChI=1S/C18H18Cl2F2N6/c1-18(23)5-7-28(8-6-18)17-14(15(21)22)24-13-12(26-27-16(13)25-17)9-3-2-4-10(19)11(9)20/h2-4,15H,5-8,23H2,1H3,(H,25,26,27)
InChIKeyXLKSKLXGCKYDQB-UHFFFAOYSA-N
MW427.29 g/mol
LogP4.58
Rot. Bonds3

About 1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine

1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 149237022) has the molecular formula C18H18Cl2F2N6 and a molecular weight of 427.29 g/mol. Its IUPAC name is 1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID149237022
Molecular FormulaC18H18Cl2F2N6
Molecular Weight427.29 g/mol
Exact Mass426.09
IUPAC Name1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2C(F)F)CC1
InChIInChI=1S/C18H18Cl2F2N6/c1-18(23)5-7-28(8-6-18)17-14(15(21)22)24-13-12(26-27-16(13)25-17)9-3-2-4-10(19)11(9)20/h2-4,15H,5-8,23H2,1H3,(H,25,26,27)
InChIKeyXLKSKLXGCKYDQB-UHFFFAOYSA-N
XLogP4.58
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.29
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 149237022) is 1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2C(F)F)CC1.
What is the InChIKey of 1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The InChIKey is XLKSKLXGCKYDQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18Cl2F2N6/c1-18(23)5-7-28(8-6-18)17-14(15(21)22)24-13-12(26-27-16(13)25-17)9-3-2-4-10(19)11(9)20/h2-4,15H,5-8,23H2,1H3,(H,25,26,27).
What are the key properties of 1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 427.29 g/mol, XLogP of 4.58, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(2,3-dichlorophenyl)-5-(difluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 149237022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).