(2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol

C26H33FN7O3+ — CID 163678697

About (2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol

(2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol (PubChem CID 163678697) has the molecular formula C26H33FN7O3+ and a molecular weight of 515.62 g/mol. Its IUPAC name is (2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol.

Molecular Properties

• Compound Name: (2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol
• PubChem CID: 163678697
• Molecular Formula: C26H33FN7O3+
• Molecular Weight: 515.62 g/mol
• Exact Mass: 515.29
• IUPAC Name: (2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol
• SMILES: [2H]C([2H])([2H])C([2H])([2H])Nc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)[nH][n+]2C1CCC(Oc2nccc(C)c2F)CC1
• InChI: InChI=1S/C26H32FN7O3/c1-3-28-23-10-22-21(12-30-23)25(17-11-31-33(13-17)14-19(36)15-35)32-34(22)18-4-6-20(7-5-18)37-26-24(27)16(2)8-9-29-26/h8-13,18-20,35-36H,3-7,14-15H2,1-2H3,(H,28,30,32)/p+1/t18?,19-,20?/m1/s1/i1D3,3D2
• InChIKey: JURWCGYHANRIIT-GTXDCWQNSA-O
• XLogP: 2.90
• TPSA: 124.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.62
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol?

The IUPAC name of (2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol (CID 163678697) is (2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol.

What is the SMILES notation for (2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol?

The canonical SMILES for (2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol is [2H]C([2H])([2H])C([2H])([2H])Nc1cc2c(cn1)c(-c1cnn(C[C@@H](O)CO)c1)[nH][n+]2C1CCC(Oc2nccc(C)c2F)CC1.

What is the InChIKey of (2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol?

The InChIKey is JURWCGYHANRIIT-GTXDCWQNSA-O. The full InChI is InChI=1S/C26H32FN7O3/c1-3-28-23-10-22-21(12-30-23)25(17-11-31-33(13-17)14-19(36)15-35)32-34(22)18-4-6-20(7-5-18)37-26-24(27)16(2)8-9-29-26/h8-13,18-20,35-36H,3-7,14-15H2,1-2H3,(H,28,30,32)/p+1/t18?,19-,20?/m1/s1/i1D3,3D2.

What are the key properties of (2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol?

(2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol has a molecular weight of 515.62 g/mol, XLogP of 2.90, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-3-[4-[1-[4-[(3-fluoro-4-methyl-2-pyridinyl)oxy]cyclohexyl]-6-(1,1,2,2,2-pentadeuterioethylamino)-2H-pyrazolo[4,3-c]pyridin-1-ium-3-yl]pyrazol-1-yl]propane-1,2-diol is sourced from PubChem (CID 163678697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).