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

C19H18F3N5O2 — CID 136951066

IUPAC3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)c1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)18(29)9-14(28)24-17-15(18)16(25-26-17)12-4-6-27(7-5-12)13-3-1-2-11(8-13)10-23/h1-3,8,12,29H,4-7,9H2,(H2,24,25,26,28)
InChIKeyQLXDRNUPQXYGBZ-UHFFFAOYSA-N
MW405.38 g/mol
LogP2.76
Rot. Bonds2

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

3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile (PubChem CID 136951066) has the molecular formula C19H18F3N5O2 and a molecular weight of 405.38 g/mol. Its IUPAC name is 3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile
PubChem CID136951066
Molecular FormulaC19H18F3N5O2
Molecular Weight405.38 g/mol
Exact Mass405.14
IUPAC Name3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile
SMILESN#Cc1cccc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)c1
InChIInChI=1S/C19H18F3N5O2/c20-19(21,22)18(29)9-14(28)24-17-15(18)16(25-26-17)12-4-6-27(7-5-12)13-3-1-2-11(8-13)10-23/h1-3,8,12,29H,4-7,9H2,(H2,24,25,26,28)
InChIKeyQLXDRNUPQXYGBZ-UHFFFAOYSA-N
XLogP2.76
TPSA105.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.38
LogP ≤ 52.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile?
The IUPAC name of 3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile (CID 136951066) is 3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile is N#Cc1cccc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)c1.
What is the InChIKey of 3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile?
The InChIKey is QLXDRNUPQXYGBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F3N5O2/c20-19(21,22)18(29)9-14(28)24-17-15(18)16(25-26-17)12-4-6-27(7-5-12)13-3-1-2-11(8-13)10-23/h1-3,8,12,29H,4-7,9H2,(H2,24,25,26,28).
What are the key properties of 3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile?
3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile has a molecular weight of 405.38 g/mol, XLogP of 2.76, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 136951066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).