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

C22H28F4N4O7S — CID 53238224

IUPAC(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCN(S(=O)(=O)C(F)(F)F)CC3)c2F)CC1
InChIInChI=1S/C22H28F4N4O7S/c1-21(4-5-21)37-20(31)29-8-13-10-34-11-14(9-29)17(13)36-19-16(23)18(27-12-28-19)35-15-2-6-30(7-3-15)38(32,33)22(24,25)26/h12-15,17H,2-11H2,1H3
InChIKeyNJDHROVAFLFJEM-UHFFFAOYSA-N
MW568.55 g/mol
LogP2.32
Rot. Bonds6

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

(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (PubChem CID 53238224) has the molecular formula C22H28F4N4O7S and a molecular weight of 568.55 g/mol. Its IUPAC name is (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
PubChem CID53238224
Molecular FormulaC22H28F4N4O7S
Molecular Weight568.55 g/mol
Exact Mass568.16
IUPAC Name(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate
SMILESCC1(OC(=O)N2CC3COCC(C2)C3Oc2ncnc(OC3CCN(S(=O)(=O)C(F)(F)F)CC3)c2F)CC1
InChIInChI=1S/C22H28F4N4O7S/c1-21(4-5-21)37-20(31)29-8-13-10-34-11-14(9-29)17(13)36-19-16(23)18(27-12-28-19)35-15-2-6-30(7-3-15)38(32,33)22(24,25)26/h12-15,17H,2-11H2,1H3
InChIKeyNJDHROVAFLFJEM-UHFFFAOYSA-N
XLogP2.32
TPSA120.39 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.55
LogP ≤ 52.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate (CID 53238224) is (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)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-(trifluoromethylsulfonyl)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)C(F)(F)F)CC3)c2F)CC1.
What is the InChIKey of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
The InChIKey is NJDHROVAFLFJEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F4N4O7S/c1-21(4-5-21)37-20(31)29-8-13-10-34-11-14(9-29)17(13)36-19-16(23)18(27-12-28-19)35-15-2-6-30(7-3-15)38(32,33)22(24,25)26/h12-15,17H,2-11H2,1H3.
What are the key properties of (1-methylcyclopropyl) 9-[5-fluoro-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate?
(1-methylcyclopropyl) 9-[5-fluoro-6-[1-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate has a molecular weight of 568.55 g/mol, XLogP of 2.32, 6 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-(trifluoromethylsulfonyl)piperidin-4-yl]oxypyrimidin-4-yl]oxy-3-oxa-7-azabicyclo[3.3.1]nonane-7-carboxylate is sourced from PubChem (CID 53238224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).