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

C18H16ClF6N5O2 — CID 136951091

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

3-[1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951091) has the molecular formula C18H16ClF6N5O2 and a molecular weight of 483.80 g/mol. Its IUPAC name is 3-[1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

Molecular Properties

• Compound Name: 3-[1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
• PubChem CID: 136951091
• Molecular Formula: C18H16ClF6N5O2
• Molecular Weight: 483.80 g/mol
• Exact Mass: 483.09
• IUPAC Name: 3-[1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-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(c3nc(Cl)ccc3C(F)(F)F)CC2)N1
• InChI: InChI=1S/C18H16ClF6N5O2/c19-10-2-1-9(17(20,21)22)15(26-10)30-5-3-8(4-6-30)13-12-14(29-28-13)27-11(31)7-16(12,32)18(23,24)25/h1-2,8,32H,3-7H2,(H2,27,28,29,31)
• InChIKey: BKYURKNLGLQDPF-UHFFFAOYSA-N
• XLogP: 3.95
• TPSA: 94.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.80
LogP ≤ 5	3.95
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951091) is 3-[1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one.

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

The canonical SMILES for 3-[1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-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(c3nc(Cl)ccc3C(F)(F)F)CC2)N1.

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

The InChIKey is BKYURKNLGLQDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClF6N5O2/c19-10-2-1-9(17(20,21)22)15(26-10)30-5-3-8(4-6-30)13-12-14(29-28-13)27-11(31)7-16(12,32)18(23,24)25/h1-2,8,32H,3-7H2,(H2,27,28,29,31).

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

3-[1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 483.80 g/mol, XLogP of 3.95, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[6-chloro-3-(trifluoromethyl)-2-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).