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

C18H17F6N5O3 — CID 136962962

IUPAC4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2C(O)(C(F)(F)F)C1O
InChIInChI=1S/C18H17F6N5O3/c19-17(20,21)9-1-2-10(25-7-9)29-5-3-8(4-6-29)12-11-14(28-27-12)26-15(31)13(30)16(11,32)18(22,23)24/h1-2,7-8,13,30,32H,3-6H2,(H2,26,27,28,31)
InChIKeyYJDSLORMPLJFPY-UHFFFAOYSA-N
MW465.35 g/mol
LogP2.27
Rot. Bonds2

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

4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136962962) has the molecular formula C18H17F6N5O3 and a molecular weight of 465.35 g/mol. Its IUPAC name is 4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

Compound Name4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
PubChem CID136962962
Molecular FormulaC18H17F6N5O3
Molecular Weight465.35 g/mol
Exact Mass465.12
IUPAC Name4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
SMILESO=C1Nc2n[nH]c(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2C(O)(C(F)(F)F)C1O
InChIInChI=1S/C18H17F6N5O3/c19-17(20,21)9-1-2-10(25-7-9)29-5-3-8(4-6-29)12-11-14(28-27-12)26-15(31)13(30)16(11,32)18(22,23)24/h1-2,7-8,13,30,32H,3-6H2,(H2,26,27,28,31)
InChIKeyYJDSLORMPLJFPY-UHFFFAOYSA-N
XLogP2.27
TPSA114.37 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.35
LogP ≤ 52.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The IUPAC name of 4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136962962) is 4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.
What is the SMILES notation for 4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The canonical SMILES for 4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is O=C1Nc2n[nH]c(C3CCN(c4ccc(C(F)(F)F)cn4)CC3)c2C(O)(C(F)(F)F)C1O.
What is the InChIKey of 4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
The InChIKey is YJDSLORMPLJFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F6N5O3/c19-17(20,21)9-1-2-10(25-7-9)29-5-3-8(4-6-29)12-11-14(28-27-12)26-15(31)13(30)16(11,32)18(22,23)24/h1-2,7-8,13,30,32H,3-6H2,(H2,26,27,28,31).
What are the key properties of 4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one?
4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 465.35 g/mol, XLogP of 2.27, 2 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dihydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136962962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).