[2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid

C30H30F2N6O7S — CID 67517933

About [2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid

[2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid (PubChem CID 67517933) has the molecular formula C30H30F2N6O7S and a molecular weight of 656.67 g/mol. Its IUPAC name is [2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid.

Molecular Properties

• Compound Name: [2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid
• PubChem CID: 67517933
• Molecular Formula: C30H30F2N6O7S
• Molecular Weight: 656.67 g/mol
• Exact Mass: 656.19
• IUPAC Name: [2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid
• SMILES: Cc1csc([C@H]2CCCN2C(=O)c2cc(OC(F)F)nc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)c2)n1.O=C(O)C=CC(=O)O
• InChI: InChI=1S/C26H26F2N6O3S.C4H4O4/c1-15-14-38-22(30-15)19-9-6-10-34(19)23(35)17-11-18(31-20(12-17)36-25(27)28)21-32-33-24(37-21)26(2,29)13-16-7-4-3-5-8-16;5-3(6)1-2-4(7)8/h3-5,7-8,11-12,14,19,25H,6,9-10,13,29H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t19-,26-;/m1./s1
• InChIKey: CHWGZUOLZXNJOG-PHLHIMCBSA-N
• XLogP: 4.60
• TPSA: 194.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.67
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid?

The IUPAC name of [2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid (CID 67517933) is [2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid.

What is the SMILES notation for [2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid?

The canonical SMILES for [2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid is Cc1csc([C@H]2CCCN2C(=O)c2cc(OC(F)F)nc(-c3nnc([C@](C)(N)Cc4ccccc4)o3)c2)n1.O=C(O)C=CC(=O)O.

What is the InChIKey of [2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid?

The InChIKey is CHWGZUOLZXNJOG-PHLHIMCBSA-N. The full InChI is InChI=1S/C26H26F2N6O3S.C4H4O4/c1-15-14-38-22(30-15)19-9-6-10-34(19)23(35)17-11-18(31-20(12-17)36-25(27)28)21-32-33-24(37-21)26(2,29)13-16-7-4-3-5-8-16;5-3(6)1-2-4(7)8/h3-5,7-8,11-12,14,19,25H,6,9-10,13,29H2,1-2H3;1-2H,(H,5,6)(H,7,8)/t19-,26-;/m1./s1.

What are the key properties of [2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid?

[2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid has a molecular weight of 656.67 g/mol, XLogP of 4.60, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-[(2R)-2-amino-1-phenylpropan-2-yl]-1,3,4-oxadiazol-2-yl]-6-(difluoromethoxy)-4-pyridinyl]-[(2R)-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone;but-2-enedioic acid is sourced from PubChem (CID 67517933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).