[2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone

C18H18ClFN6O — CID 139527544

IUPAC[2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone
SMILESNCC1CCCCN1C(=O)c1cnc2c(-c3cccc(Cl)c3F)[nH]nc2n1
InChIInChI=1S/C18H18ClFN6O/c19-12-6-3-5-11(14(12)20)15-16-17(25-24-15)23-13(9-22-16)18(27)26-7-2-1-4-10(26)8-21/h3,5-6,9-10H,1-2,4,7-8,21H2,(H,23,24,25)
InChIKeyVWTQGFIWWNHXRU-UHFFFAOYSA-N
MW388.83 g/mol
LogP2.77
Rot. Bonds3

About [2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone

[2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone (PubChem CID 139527544) has the molecular formula C18H18ClFN6O and a molecular weight of 388.83 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone
PubChem CID139527544
Molecular FormulaC18H18ClFN6O
Molecular Weight388.83 g/mol
Exact Mass388.12
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone
SMILESNCC1CCCCN1C(=O)c1cnc2c(-c3cccc(Cl)c3F)[nH]nc2n1
InChIInChI=1S/C18H18ClFN6O/c19-12-6-3-5-11(14(12)20)15-16-17(25-24-15)23-13(9-22-16)18(27)26-7-2-1-4-10(26)8-21/h3,5-6,9-10H,1-2,4,7-8,21H2,(H,23,24,25)
InChIKeyVWTQGFIWWNHXRU-UHFFFAOYSA-N
XLogP2.77
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.83
LogP ≤ 52.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 81482963
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CID 55210990
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CID 124700442
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[2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone (CID 139527544) is [2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone is NCC1CCCCN1C(=O)c1cnc2c(-c3cccc(Cl)c3F)[nH]nc2n1.
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone?
The InChIKey is VWTQGFIWWNHXRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN6O/c19-12-6-3-5-11(14(12)20)15-16-17(25-24-15)23-13(9-22-16)18(27)26-7-2-1-4-10(26)8-21/h3,5-6,9-10H,1-2,4,7-8,21H2,(H,23,24,25).
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone?
[2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone has a molecular weight of 388.83 g/mol, XLogP of 2.77, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-[3-(3-chloro-2-fluorophenyl)-2H-pyrazolo[3,4-b]pyrazin-6-yl]methanone is sourced from PubChem (CID 139527544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).