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

C15H14F6N6O2S — CID 137082652

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

1-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 137082652) has the molecular formula C15H14F6N6O2S and a molecular weight of 456.37 g/mol. Its IUPAC name is 1-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 1-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• PubChem CID: 137082652
• Molecular Formula: C15H14F6N6O2S
• Molecular Weight: 456.37 g/mol
• Exact Mass: 456.08
• IUPAC Name: 1-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
• SMILES: O=C1CC(C(F)(F)F)c2c(C3CCN(c4nnc(C(F)(F)F)s4)CC3)nn(O)c2N1
• InChI: InChI=1S/C15H14F6N6O2S/c16-14(17,18)7-5-8(28)22-11-9(7)10(25-27(11)29)6-1-3-26(4-2-6)13-24-23-12(30-13)15(19,20)21/h6-7,29H,1-5H2,(H,22,28)
• InChIKey: YKCLNSAFJRWZKN-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 96.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	456.37
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The IUPAC name of 1-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 137082652) is 1-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

What is the SMILES notation for 1-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The canonical SMILES for 1-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is O=C1CC(C(F)(F)F)c2c(C3CCN(c4nnc(C(F)(F)F)s4)CC3)nn(O)c2N1.

What is the InChIKey of 1-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?

The InChIKey is YKCLNSAFJRWZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N6O2S/c16-14(17,18)7-5-8(28)22-11-9(7)10(25-27(11)29)6-1-3-26(4-2-6)13-24-23-12(30-13)15(19,20)21/h6-7,29H,1-5H2,(H,22,28).

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

1-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 456.37 g/mol, XLogP of 3.36, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-hydroxy-4-(trifluoromethyl)-3-[1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidin-4-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 137082652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).