[3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate

C22H23F2NO4 — CID 170378239

IUPAC[3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate
SMILESCC[C@](O)(c1cc(C2(OC(C)=O)COC2)c(F)c(-c2ccc(F)cc2)n1)C1CC1
InChIInChI=1S/C22H23F2NO4/c1-3-22(27,15-6-7-15)18-10-17(21(11-28-12-21)29-13(2)26)19(24)20(25-18)14-4-8-16(23)9-5-14/h4-5,8-10,15,27H,3,6-7,11-12H2,1-2H3/t22-/m1/s1
InChIKeyKFMJMCGAABNSIN-JOCHJYFZSA-N
MW403.43 g/mol
LogP3.82
Rot. Bonds6

About [3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate

[3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate (PubChem CID 170378239) has the molecular formula C22H23F2NO4 and a molecular weight of 403.43 g/mol. Its IUPAC name is [3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate.

Molecular Properties

Compound Name[3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate
PubChem CID170378239
Molecular FormulaC22H23F2NO4
Molecular Weight403.43 g/mol
Exact Mass403.16
IUPAC Name[3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate
SMILESCC[C@](O)(c1cc(C2(OC(C)=O)COC2)c(F)c(-c2ccc(F)cc2)n1)C1CC1
InChIInChI=1S/C22H23F2NO4/c1-3-22(27,15-6-7-15)18-10-17(21(11-28-12-21)29-13(2)26)19(24)20(25-18)14-4-8-16(23)9-5-14/h4-5,8-10,15,27H,3,6-7,11-12H2,1-2H3/t22-/m1/s1
InChIKeyKFMJMCGAABNSIN-JOCHJYFZSA-N
XLogP3.82
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.43
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate?
The IUPAC name of [3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate (CID 170378239) is [3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate.
What is the SMILES notation for [3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate?
The canonical SMILES for [3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate is CC[C@](O)(c1cc(C2(OC(C)=O)COC2)c(F)c(-c2ccc(F)cc2)n1)C1CC1.
What is the InChIKey of [3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate?
The InChIKey is KFMJMCGAABNSIN-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H23F2NO4/c1-3-22(27,15-6-7-15)18-10-17(21(11-28-12-21)29-13(2)26)19(24)20(25-18)14-4-8-16(23)9-5-14/h4-5,8-10,15,27H,3,6-7,11-12H2,1-2H3/t22-/m1/s1.
What are the key properties of [3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate?
[3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate has a molecular weight of 403.43 g/mol, XLogP of 3.82, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[6-[(1R)-1-cyclopropyl-1-hydroxypropyl]-3-fluoro-2-(4-fluorophenyl)-4-pyridinyl]oxetan-3-yl] acetate is sourced from PubChem (CID 170378239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).