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

C18H19Cl2FN6 — CID 153211342

IUPAC1-[3-(2,3-dichlorophenyl)-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2CF)CC1
InChIInChI=1S/C18H19Cl2FN6/c1-18(22)5-7-27(8-6-18)17-12(9-21)23-15-14(25-26-16(15)24-17)10-3-2-4-11(19)13(10)20/h2-4H,5-9,22H2,1H3,(H,24,25,26)
InChIKeyWLVVUJTXKNHBMM-UHFFFAOYSA-N
MW409.30 g/mol
LogP4.11
Rot. Bonds3

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

1-[3-(2,3-dichlorophenyl)-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (PubChem CID 153211342) has the molecular formula C18H19Cl2FN6 and a molecular weight of 409.30 g/mol. Its IUPAC name is 1-[3-(2,3-dichlorophenyl)-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.

Molecular Properties

Compound Name1-[3-(2,3-dichlorophenyl)-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
PubChem CID153211342
Molecular FormulaC18H19Cl2FN6
Molecular Weight409.30 g/mol
Exact Mass408.10
IUPAC Name1-[3-(2,3-dichlorophenyl)-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine
SMILESCC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2CF)CC1
InChIInChI=1S/C18H19Cl2FN6/c1-18(22)5-7-27(8-6-18)17-12(9-21)23-15-14(25-26-16(15)24-17)10-3-2-4-11(19)13(10)20/h2-4H,5-9,22H2,1H3,(H,24,25,26)
InChIKeyWLVVUJTXKNHBMM-UHFFFAOYSA-N
XLogP4.11
TPSA83.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.30
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 118239663
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CID 132167081
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CID 91799485
CID 91799485
CID 91799486
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CID 44307855
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CID 44308134
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Frequently Asked Questions

What is the IUPAC name of 1-[3-(2,3-dichlorophenyl)-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The IUPAC name of 1-[3-(2,3-dichlorophenyl)-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine (CID 153211342) is 1-[3-(2,3-dichlorophenyl)-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine.
What is the SMILES notation for 1-[3-(2,3-dichlorophenyl)-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The canonical SMILES for 1-[3-(2,3-dichlorophenyl)-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is CC1(N)CCN(c2nc3n[nH]c(-c4cccc(Cl)c4Cl)c3nc2CF)CC1.
What is the InChIKey of 1-[3-(2,3-dichlorophenyl)-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
The InChIKey is WLVVUJTXKNHBMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2FN6/c1-18(22)5-7-27(8-6-18)17-12(9-21)23-15-14(25-26-16(15)24-17)10-3-2-4-11(19)13(10)20/h2-4H,5-9,22H2,1H3,(H,24,25,26).
What are the key properties of 1-[3-(2,3-dichlorophenyl)-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine?
1-[3-(2,3-dichlorophenyl)-5-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine has a molecular weight of 409.30 g/mol, XLogP of 4.11, 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-(fluoromethyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]-4-methylpiperidin-4-amine is sourced from PubChem (CID 153211342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).