3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

C18H18F5N5O2 — CID 136968927

IUPAC3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(CF)c(F)n3)CC2)N1
InChIInChI=1S/C18H18F5N5O2/c19-8-10-1-2-11(24-15(10)20)28-5-3-9(4-6-28)14-13-16(27-26-14)25-12(29)7-17(13,30)18(21,22)23/h1-2,9,30H,3-8H2,(H2,25,26,27,29)
InChIKeyOACBZADLNCMMDM-UHFFFAOYSA-N
MW431.37 g/mol
LogP2.89
Rot. Bonds3

About 3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one

3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136968927) has the molecular formula C18H18F5N5O2 and a molecular weight of 431.37 g/mol. Its IUPAC name is 3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136968927
Molecular FormulaC18H18F5N5O2
Molecular Weight431.37 g/mol
Exact Mass431.14
IUPAC Name3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(CF)c(F)n3)CC2)N1
InChIInChI=1S/C18H18F5N5O2/c19-8-10-1-2-11(24-15(10)20)28-5-3-9(4-6-28)14-13-16(27-26-14)25-12(29)7-17(13,30)18(21,22)23/h1-2,9,30H,3-8H2,(H2,25,26,27,29)
InChIKeyOACBZADLNCMMDM-UHFFFAOYSA-N
XLogP2.89
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136968927) is 3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3ccc(CF)c(F)n3)CC2)N1.
What is the InChIKey of 3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is OACBZADLNCMMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F5N5O2/c19-8-10-1-2-11(24-15(10)20)28-5-3-9(4-6-28)14-13-16(27-26-14)25-12(29)7-17(13,30)18(21,22)23/h1-2,9,30H,3-8H2,(H2,25,26,27,29).
What are the key properties of 3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 431.37 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-fluoro-5-(fluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136968927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).