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

C20H18F5N5O3 — CID 136951067

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

2-(difluoromethoxy)-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile (PubChem CID 136951067) has the molecular formula C20H18F5N5O3 and a molecular weight of 471.39 g/mol. Its IUPAC name is 2-(difluoromethoxy)-5-[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 Name: 2-(difluoromethoxy)-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile
• PubChem CID: 136951067
• Molecular Formula: C20H18F5N5O3
• Molecular Weight: 471.39 g/mol
• Exact Mass: 471.13
• IUPAC Name: 2-(difluoromethoxy)-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile
• SMILES: N#Cc1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ccc1OC(F)F
• InChI: InChI=1S/C20H18F5N5O3/c21-18(22)33-13-2-1-12(7-11(13)9-26)30-5-3-10(4-6-30)16-15-17(29-28-16)27-14(31)8-19(15,32)20(23,24)25/h1-2,7,10,18,32H,3-6,8H2,(H2,27,28,29,31)
• InChIKey: HQYLEDKNHUQOCS-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 114.27 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.39
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(difluoromethoxy)-5-[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 2-(difluoromethoxy)-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile (CID 136951067) is 2-(difluoromethoxy)-5-[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 2-(difluoromethoxy)-5-[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 2-(difluoromethoxy)-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile is N#Cc1cc(N2CCC(c3[nH]nc4c3C(O)(C(F)(F)F)CC(=O)N4)CC2)ccc1OC(F)F.

What is the InChIKey of 2-(difluoromethoxy)-5-[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 HQYLEDKNHUQOCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F5N5O3/c21-18(22)33-13-2-1-12(7-11(13)9-26)30-5-3-10(4-6-30)16-15-17(29-28-16)27-14(31)8-19(15,32)20(23,24)25/h1-2,7,10,18,32H,3-6,8H2,(H2,27,28,29,31).

What are the key properties of 2-(difluoromethoxy)-5-[4-[4-hydroxy-6-oxo-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-3-yl]piperidin-1-yl]benzonitrile?

2-(difluoromethoxy)-5-[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 471.39 g/mol, XLogP of 3.36, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(difluoromethoxy)-5-[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 136951067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).