(1-methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

C24H35FN4O7S — CID 53238223

IUPAC(1-methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)S(=O)(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)CC1
InChIInChI=1S/C24H35FN4O7S/c1-15(2)37(31,32)29-8-4-18(5-9-29)34-21-19(25)22(27-14-26-21)35-20-16-10-28(11-17(20)13-33-12-16)23(30)36-24(3)6-7-24/h14-18,20H,4-13H2,1-3H3
InChIKeyQRDHYLCBLCFGFM-UHFFFAOYSA-N
MW542.63 g/mol
LogP2.21
Rot. Bonds7

About (1-methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate

(1-methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 53238223) has the molecular formula C24H35FN4O7S and a molecular weight of 542.63 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID53238223
Molecular FormulaC24H35FN4O7S
Molecular Weight542.63 g/mol
Exact Mass542.22
IUPAC Name(1-methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC(C)S(=O)(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)CC1
InChIInChI=1S/C24H35FN4O7S/c1-15(2)37(31,32)29-8-4-18(5-9-29)34-21-19(25)22(27-14-26-21)35-20-16-10-28(11-17(20)13-33-12-16)23(30)36-24(3)6-7-24/h14-18,20H,4-13H2,1-3H3
InChIKeyQRDHYLCBLCFGFM-UHFFFAOYSA-N
XLogP2.21
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.63
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1-methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 53238223) is (1-methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-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-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC(C)S(=O)(=O)N1CCC(Oc2ncnc(OC3C4COCC3CN(C(=O)OC3(C)CC3)C4)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is QRDHYLCBLCFGFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35FN4O7S/c1-15(2)37(31,32)29-8-4-18(5-9-29)34-21-19(25)22(27-14-26-21)35-20-16-10-28(11-17(20)13-33-12-16)23(30)36-24(3)6-7-24/h14-18,20H,4-13H2,1-3H3.
What are the key properties of (1-methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-[5-fluoro-6-(1-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 542.63 g/mol, XLogP of 2.21, 7 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-propan-2-ylsulfonylpiperidin-4-yl)oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 53238223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).