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

C19H18F7N5O4 — CID 136951014

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

3-[1-[5,6-bis(difluoromethoxy)-3-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (PubChem CID 136951014) has the molecular formula C19H18F7N5O4 and a molecular weight of 513.37 g/mol. Its IUPAC name is 3-[1-[5,6-bis(difluoromethoxy)-3-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-[5,6-bis(difluoromethoxy)-3-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one
• PubChem CID: 136951014
• Molecular Formula: C19H18F7N5O4
• Molecular Weight: 513.37 g/mol
• Exact Mass: 513.12
• IUPAC Name: 3-[1-[5,6-bis(difluoromethoxy)-3-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(c3cnc(OC(F)F)c(OC(F)F)c3)CC2)N1
• InChI: InChI=1S/C19H18F7N5O4/c20-16(21)34-10-5-9(7-27-15(10)35-17(22)23)31-3-1-8(2-4-31)13-12-14(30-29-13)28-11(32)6-18(12,33)19(24,25)26/h5,7-8,16-17,33H,1-4,6H2,(H2,28,29,30,32)
• InChIKey: GOPMWWOWXJSPFC-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 112.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.37
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[1-[5,6-bis(difluoromethoxy)-3-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-[5,6-bis(difluoromethoxy)-3-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one (CID 136951014) is 3-[1-[5,6-bis(difluoromethoxy)-3-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-[5,6-bis(difluoromethoxy)-3-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-[5,6-bis(difluoromethoxy)-3-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(c3cnc(OC(F)F)c(OC(F)F)c3)CC2)N1.

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

The InChIKey is GOPMWWOWXJSPFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F7N5O4/c20-16(21)34-10-5-9(7-27-15(10)35-17(22)23)31-3-1-8(2-4-31)13-12-14(30-29-13)28-11(32)6-18(12,33)19(24,25)26/h5,7-8,16-17,33H,1-4,6H2,(H2,28,29,30,32).

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

3-[1-[5,6-bis(difluoromethoxy)-3-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one has a molecular weight of 513.37 g/mol, XLogP of 3.48, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[5,6-bis(difluoromethoxy)-3-pyridinyl]piperidin-4-yl]-4-hydroxy-4-(trifluoromethyl)-5,7-dihydro-2H-pyrazolo[3,4-b]pyridin-6-one is sourced from PubChem (CID 136951014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).