[(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate

C21H21F2N3O3S — CID 142664809

IUPAC[(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OCCN1C(=O)OC[C@H](Sc1nc(C(F)F)ccc1C#N)c1ccccc1
InChIInChI=1S/C21H21F2N3O3S/c1-21(2)26(10-11-29-21)20(27)28-13-17(14-6-4-3-5-7-14)30-19-15(12-24)8-9-16(25-19)18(22)23/h3-9,17-18H,10-11,13H2,1-2H3/t17-/m0/s1
InChIKeyNPCZZTAUYASBED-KRWDZBQOSA-N
MW433.48 g/mol
LogP4.93
Rot. Bonds6

About [(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate

[(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate (PubChem CID 142664809) has the molecular formula C21H21F2N3O3S and a molecular weight of 433.48 g/mol. Its IUPAC name is [(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Name[(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate
PubChem CID142664809
Molecular FormulaC21H21F2N3O3S
Molecular Weight433.48 g/mol
Exact Mass433.13
IUPAC Name[(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate
SMILESCC1(C)OCCN1C(=O)OC[C@H](Sc1nc(C(F)F)ccc1C#N)c1ccccc1
InChIInChI=1S/C21H21F2N3O3S/c1-21(2)26(10-11-29-21)20(27)28-13-17(14-6-4-3-5-7-14)30-19-15(12-24)8-9-16(25-19)18(22)23/h3-9,17-18H,10-11,13H2,1-2H3/t17-/m0/s1
InChIKeyNPCZZTAUYASBED-KRWDZBQOSA-N
XLogP4.93
TPSA75.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.48
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of [(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate (CID 142664809) is [(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for [(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for [(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate is CC1(C)OCCN1C(=O)OC[C@H](Sc1nc(C(F)F)ccc1C#N)c1ccccc1.
What is the InChIKey of [(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is NPCZZTAUYASBED-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H21F2N3O3S/c1-21(2)26(10-11-29-21)20(27)28-13-17(14-6-4-3-5-7-14)30-19-15(12-24)8-9-16(25-19)18(22)23/h3-9,17-18H,10-11,13H2,1-2H3/t17-/m0/s1.
What are the key properties of [(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate?
[(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 433.48 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-2-[[3-cyano-6-(difluoromethyl)-2-pyridinyl]sulfanyl]-2-phenylethyl] 2,2-dimethyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 142664809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).