[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

C28H29F2N5O2S — CID 56968041

IUPAC[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)cc(C(C)(F)F)c2)n1
InChIInChI=1S/C28H29F2N5O2S/c1-17-16-38-24(32-17)22-10-7-11-35(22)25(36)20-12-19(13-21(14-20)28(3,29)30)23-33-34-26(37-23)27(2,31)15-18-8-5-4-6-9-18/h4-6,8-9,12-14,16,22H,7,10-11,15,31H2,1-3H3/t22-,27-/m1/s1
InChIKeyRHIKDQWZSWCHOY-AJTFRIOCSA-N
MW537.64 g/mol
LogP6.01
Rot. Bonds7

About [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 56968041) has the molecular formula C28H29F2N5O2S and a molecular weight of 537.64 g/mol. Its IUPAC name is [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID56968041
Molecular FormulaC28H29F2N5O2S
Molecular Weight537.64 g/mol
Exact Mass537.20
IUPAC Name[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1csc([C@H]2CCCN2C(=O)c2cc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)cc(C(C)(F)F)c2)n1
InChIInChI=1S/C28H29F2N5O2S/c1-17-16-38-24(32-17)22-10-7-11-35(22)25(36)20-12-19(13-21(14-20)28(3,29)30)23-33-34-26(37-23)27(2,31)15-18-8-5-4-6-9-18/h4-6,8-9,12-14,16,22H,7,10-11,15,31H2,1-3H3/t22-,27-/m1/s1
InChIKeyRHIKDQWZSWCHOY-AJTFRIOCSA-N
XLogP6.01
TPSA98.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.64
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 56968041) is [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is Cc1csc([C@H]2CCCN2C(=O)c2cc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)cc(C(C)(F)F)c2)n1.
What is the InChIKey of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is RHIKDQWZSWCHOY-AJTFRIOCSA-N. The full InChI is InChI=1S/C28H29F2N5O2S/c1-17-16-38-24(32-17)22-10-7-11-35(22)25(36)20-12-19(13-21(14-20)28(3,29)30)23-33-34-26(37-23)27(2,31)15-18-8-5-4-6-9-18/h4-6,8-9,12-14,16,22H,7,10-11,15,31H2,1-3H3/t22-,27-/m1/s1.
What are the key properties of [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
[3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 537.64 g/mol, XLogP of 6.01, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,1-difluoroethyl)phenyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 56968041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).