3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile

C18H16F4N6O2 — CID 136951063

IUPAC3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cc1F
InChIInChI=1S/C18H16F4N6O2/c19-11-5-10(8-24-12(11)7-23)28-3-1-9(2-4-28)15-14-16(27-26-15)25-13(29)6-17(14,30)18(20,21)22/h5,8-9,30H,1-4,6H2,(H2,25,26,27,29)
InChIKeyRLCYFERPFIVTHT-UHFFFAOYSA-N
MW424.36 g/mol
LogP2.29
Rot. Bonds2

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

3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile (PubChem CID 136951063) has the molecular formula C18H16F4N6O2 and a molecular weight of 424.36 g/mol. Its IUPAC name is 3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile
PubChem CID136951063
Molecular FormulaC18H16F4N6O2
Molecular Weight424.36 g/mol
Exact Mass424.13
IUPAC Name3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile
SMILESN#Cc1ncc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cc1F
InChIInChI=1S/C18H16F4N6O2/c19-11-5-10(8-24-12(11)7-23)28-3-1-9(2-4-28)15-14-16(27-26-15)25-13(29)6-17(14,30)18(20,21)22/h5,8-9,30H,1-4,6H2,(H2,25,26,27,29)
InChIKeyRLCYFERPFIVTHT-UHFFFAOYSA-N
XLogP2.29
TPSA117.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.36
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile?
The IUPAC name of 3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile (CID 136951063) is 3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile.
What is the SMILES notation for 3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile?
The canonical SMILES for 3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile is N#Cc1ncc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)cc1F.
What is the InChIKey of 3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile?
The InChIKey is RLCYFERPFIVTHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F4N6O2/c19-11-5-10(8-24-12(11)7-23)28-3-1-9(2-4-28)15-14-16(27-26-15)25-13(29)6-17(14,30)18(20,21)22/h5,8-9,30H,1-4,6H2,(H2,25,26,27,29).
What are the key properties of 3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile?
3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile has a molecular weight of 424.36 g/mol, XLogP of 2.29, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]pyridine-2-carbonitrile is sourced from PubChem (CID 136951063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).