2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole

C17H17F2N5O — CID 51137621

IUPAC2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole
SMILESCn1cncc1-c1nnc([C@H]2CCN(Cc3ccc(F)c(F)c3)C2)o1
InChIInChI=1S/C17H17F2N5O/c1-23-10-20-7-15(23)17-22-21-16(25-17)12-4-5-24(9-12)8-11-2-3-13(18)14(19)6-11/h2-3,6-7,10,12H,4-5,8-9H2,1H3/t12-/m0/s1
InChIKeyVGYZJMKDFZDVNM-LBPRGKRZSA-N
MW345.35 g/mol
LogP2.74
Rot. Bonds4

About 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole

2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole (PubChem CID 51137621) has the molecular formula C17H17F2N5O and a molecular weight of 345.35 g/mol. Its IUPAC name is 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole
PubChem CID51137621
Molecular FormulaC17H17F2N5O
Molecular Weight345.35 g/mol
Exact Mass345.14
IUPAC Name2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole
SMILESCn1cncc1-c1nnc([C@H]2CCN(Cc3ccc(F)c(F)c3)C2)o1
InChIInChI=1S/C17H17F2N5O/c1-23-10-20-7-15(23)17-22-21-16(25-17)12-4-5-24(9-12)8-11-2-3-13(18)14(19)6-11/h2-3,6-7,10,12H,4-5,8-9H2,1H3/t12-/m0/s1
InChIKeyVGYZJMKDFZDVNM-LBPRGKRZSA-N
XLogP2.74
TPSA59.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole (CID 51137621) is 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole is Cn1cncc1-c1nnc([C@H]2CCN(Cc3ccc(F)c(F)c3)C2)o1.
What is the InChIKey of 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole?
The InChIKey is VGYZJMKDFZDVNM-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H17F2N5O/c1-23-10-20-7-15(23)17-22-21-16(25-17)12-4-5-24(9-12)8-11-2-3-13(18)14(19)6-11/h2-3,6-7,10,12H,4-5,8-9H2,1H3/t12-/m0/s1.
What are the key properties of 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole?
2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole has a molecular weight of 345.35 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-1-[(3,4-difluorophenyl)methyl]pyrrolidin-3-yl]-5-(3-methylimidazol-4-yl)-1,3,4-oxadiazole is sourced from PubChem (CID 51137621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).