(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol

C16H17F2N3O4S — CID 129326464

IUPAC(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol
SMILESO=S(=O)(Cc1ccc(F)cc1F)N1CC[C@@](O)(c2nc(C3CC3)no2)C1
InChIInChI=1S/C16H17F2N3O4S/c17-12-4-3-11(13(18)7-12)8-26(23,24)21-6-5-16(22,9-21)15-19-14(20-25-15)10-1-2-10/h3-4,7,10,22H,1-2,5-6,8-9H2/t16-/m0/s1
InChIKeyKFSCUKIZJAYBPU-INIZCTEOSA-N
MW385.39 g/mol
LogP1.65
Rot. Bonds5

About (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol

(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol (PubChem CID 129326464) has the molecular formula C16H17F2N3O4S and a molecular weight of 385.39 g/mol. Its IUPAC name is (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol.

Molecular Properties

Compound Name(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol
PubChem CID129326464
Molecular FormulaC16H17F2N3O4S
Molecular Weight385.39 g/mol
Exact Mass385.09
IUPAC Name(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol
SMILESO=S(=O)(Cc1ccc(F)cc1F)N1CC[C@@](O)(c2nc(C3CC3)no2)C1
InChIInChI=1S/C16H17F2N3O4S/c17-12-4-3-11(13(18)7-12)8-26(23,24)21-6-5-16(22,9-21)15-19-14(20-25-15)10-1-2-10/h3-4,7,10,22H,1-2,5-6,8-9H2/t16-/m0/s1
InChIKeyKFSCUKIZJAYBPU-INIZCTEOSA-N
XLogP1.65
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.39
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol?
The IUPAC name of (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol (CID 129326464) is (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol.
What is the SMILES notation for (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol?
The canonical SMILES for (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol is O=S(=O)(Cc1ccc(F)cc1F)N1CC[C@@](O)(c2nc(C3CC3)no2)C1.
What is the InChIKey of (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol?
The InChIKey is KFSCUKIZJAYBPU-INIZCTEOSA-N. The full InChI is InChI=1S/C16H17F2N3O4S/c17-12-4-3-11(13(18)7-12)8-26(23,24)21-6-5-16(22,9-21)15-19-14(20-25-15)10-1-2-10/h3-4,7,10,22H,1-2,5-6,8-9H2/t16-/m0/s1.
What are the key properties of (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol?
(3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol has a molecular weight of 385.39 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)-1-[(2,4-difluorophenyl)methylsulfonyl]pyrrolidin-3-ol is sourced from PubChem (CID 129326464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).