[5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

C26H27FN6O3S — CID 67514496

IUPAC[5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ncc(C(=O)N2C[C@@H](F)C[C@@H]2c2nc(C)cs2)cc1-c1nnc(C(C)(N)Cc2ccccc2)o1
InChIInChI=1S/C26H27FN6O3S/c1-15-14-37-23(30-15)20-10-18(27)13-33(20)24(34)17-9-19(21(35-3)29-12-17)22-31-32-25(36-22)26(2,28)11-16-7-5-4-6-8-16/h4-9,12,14,18,20H,10-11,13,28H2,1-3H3/t18-,20+,26?/m0/s1
InChIKeyHYBMAHIYNQESAG-OWFVSNTBSA-N
MW522.61 g/mol
LogP4.25
Rot. Bonds7

About [5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

[5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 67514496) has the molecular formula C26H27FN6O3S and a molecular weight of 522.61 g/mol. Its IUPAC name is [5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID67514496
Molecular FormulaC26H27FN6O3S
Molecular Weight522.61 g/mol
Exact Mass522.18
IUPAC Name[5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCOc1ncc(C(=O)N2C[C@@H](F)C[C@@H]2c2nc(C)cs2)cc1-c1nnc(C(C)(N)Cc2ccccc2)o1
InChIInChI=1S/C26H27FN6O3S/c1-15-14-37-23(30-15)20-10-18(27)13-33(20)24(34)17-9-19(21(35-3)29-12-17)22-31-32-25(36-22)26(2,28)11-16-7-5-4-6-8-16/h4-9,12,14,18,20H,10-11,13,28H2,1-3H3/t18-,20+,26?/m0/s1
InChIKeyHYBMAHIYNQESAG-OWFVSNTBSA-N
XLogP4.25
TPSA120.26 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 67514496) is [5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is COc1ncc(C(=O)N2C[C@@H](F)C[C@@H]2c2nc(C)cs2)cc1-c1nnc(C(C)(N)Cc2ccccc2)o1.
What is the InChIKey of [5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HYBMAHIYNQESAG-OWFVSNTBSA-N. The full InChI is InChI=1S/C26H27FN6O3S/c1-15-14-37-23(30-15)20-10-18(27)13-33(20)24(34)17-9-19(21(35-3)29-12-17)22-31-32-25(36-22)26(2,28)11-16-7-5-4-6-8-16/h4-9,12,14,18,20H,10-11,13,28H2,1-3H3/t18-,20+,26?/m0/s1.
What are the key properties of [5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
[5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 522.61 g/mol, XLogP of 4.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[5-(2-amino-1-phenylpropan-2-yl)-1,3,4-oxadiazol-2-yl]-6-methoxy-3-pyridinyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67514496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).