(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C24H32F4N4O7S — CID 53237989

About (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 53237989) has the molecular formula C24H32F4N4O7S and a molecular weight of 596.60 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

• Compound Name: (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• PubChem CID: 53237989
• Molecular Formula: C24H32F4N4O7S
• Molecular Weight: 596.60 g/mol
• Exact Mass: 596.19
• IUPAC Name: (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
• SMILES: CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)c2F)CC1
• InChI: InChI=1S/C24H32F4N4O7S/c1-23(4-5-23)39-22(33)31-10-15-12-36-13-16(11-31)19(15)38-21-18(25)20(29-14-30-21)37-17-2-7-32(8-3-17)40(34,35)9-6-24(26,27)28/h14-17,19H,2-13H2,1H3
• InChIKey: HTWGBQFEIBYMAD-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 120.39 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.60
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The IUPAC name of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 53237989) is (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

What is the SMILES notation for (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The canonical SMILES for (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCN(S(=O)(=O)CCC(F)(F)F)CC3)c2F)CC1.

What is the InChIKey of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

The InChIKey is HTWGBQFEIBYMAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F4N4O7S/c1-23(4-5-23)39-22(33)31-10-15-12-36-13-16(11-31)19(15)38-21-18(25)20(29-14-30-21)37-17-2-7-32(8-3-17)40(34,35)9-6-24(26,27)28/h14-17,19H,2-13H2,1H3.

What are the key properties of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?

(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 596.60 g/mol, XLogP of 2.76, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(3,3,3-trifluoropropylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 53237989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).