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

C23H31F3N4O7S — CID 122447862

IUPAC(1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCN(S(=O)(=O)C(C)(F)F)CC3)c2F)CC1
InChIInChI=1S/C23H31F3N4O7S/c1-22(5-6-22)37-21(31)29-9-14-11-34-12-15(10-29)18(14)36-20-17(24)19(27-13-28-20)35-16-3-7-30(8-4-16)38(32,33)23(2,25)26/h13-16,18H,3-12H2,1-2H3
InChIKeyCKHLKBCGBQDRGH-UHFFFAOYSA-N
MW564.58 g/mol
LogP2.42
Rot. Bonds7

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

(1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 122447862) has the molecular formula C23H31F3N4O7S and a molecular weight of 564.58 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.

Molecular Properties

Compound Name(1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID122447862
Molecular FormulaC23H31F3N4O7S
Molecular Weight564.58 g/mol
Exact Mass564.19
IUPAC Name(1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCN(S(=O)(=O)C(C)(F)F)CC3)c2F)CC1
InChIInChI=1S/C23H31F3N4O7S/c1-22(5-6-22)37-21(31)29-9-14-11-34-12-15(10-29)18(14)36-20-17(24)19(27-13-28-20)35-16-3-7-30(8-4-16)38(32,33)23(2,25)26/h13-16,18H,3-12H2,1-2H3
InChIKeyCKHLKBCGBQDRGH-UHFFFAOYSA-N
XLogP2.42
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.58
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-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-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The IUPAC name of (1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 122447862) is (1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate.
What is the SMILES notation for (1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The canonical SMILES for (1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is CC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCN(S(=O)(=O)C(C)(F)F)CC3)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is CKHLKBCGBQDRGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31F3N4O7S/c1-22(5-6-22)37-21(31)29-9-14-11-34-12-15(10-29)18(14)36-20-17(24)19(27-13-28-20)35-16-3-7-30(8-4-16)38(32,33)23(2,25)26/h13-16,18H,3-12H2,1-2H3.
What are the key properties of (1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 564.58 g/mol, XLogP of 2.42, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylcyclopropyl) 9-[6-[1-(1,1-difluoroethylsulfonyl)piperidin-4-yl]oxy-5-fluoropyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 122447862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).