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

C18H16F6IN5O2 — CID 136951043

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

4-hydroxy-3-[1-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951043) has the molecular formula C18H16F6IN5O2 and a molecular weight of 575.25 g/mol. Its IUPAC name is 4-hydroxy-3-[1-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 4-hydroxy-3-[1-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
• PubChem CID: 136951043
• Molecular Formula: C18H16F6IN5O2
• Molecular Weight: 575.25 g/mol
• Exact Mass: 575.03
• IUPAC Name: 4-hydroxy-3-[1-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
• SMILES: O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3cc(I)c(C(F)(F)F)cn3)CC2)N1
• InChI: InChI=1S/C18H16F6IN5O2/c19-17(20,21)9-7-26-11(5-10(9)25)30-3-1-8(2-4-30)14-13-15(29-28-14)27-12(31)6-16(13,32)18(22,23)24/h5,7-8,32H,1-4,6H2,(H2,27,28,29,31)
• InChIKey: XFEWGDGIIJODDQ-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.25
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-hydroxy-3-[1-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951043) is 4-hydroxy-3-[1-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

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

The canonical SMILES for 4-hydroxy-3-[1-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is O=C1CC(O)(C(F)(F)F)c2c(n[nH]c2C2CCN(c3cc(I)c(C(F)(F)F)cn3)CC2)N1.

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

The InChIKey is XFEWGDGIIJODDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F6IN5O2/c19-17(20,21)9-7-26-11(5-10(9)25)30-3-1-8(2-4-30)14-13-15(29-28-14)27-12(31)6-16(13,32)18(22,23)24/h5,7-8,32H,1-4,6H2,(H2,27,28,29,31).

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

4-hydroxy-3-[1-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 575.25 g/mol, XLogP of 3.90, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-hydroxy-3-[1-[4-iodo-5-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).