[3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

C29H26F2N6O3S — CID 67515748

IUPAC[3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1csc([C@H]2C[C@H](F)CN2C(=O)c2cc(-c3ncco3)cc(-c3nnc(C(C)(N)Cc4ccc(F)cc4)o3)c2)n1
InChIInChI=1S/C29H26F2N6O3S/c1-16-15-41-26(34-16)23-12-22(31)14-37(23)27(38)20-10-18(24-33-7-8-39-24)9-19(11-20)25-35-36-28(40-25)29(2,32)13-17-3-5-21(30)6-4-17/h3-11,15,22-23H,12-14,32H2,1-2H3/t22-,23+,29?/m0/s1
InChIKeyWKPGIFGKNBGTEP-ODCDIBDESA-N
MW576.63 g/mol
LogP5.64
Rot. Bonds7

About [3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone

[3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (PubChem CID 67515748) has the molecular formula C29H26F2N6O3S and a molecular weight of 576.63 g/mol. Its IUPAC name is [3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
PubChem CID67515748
Molecular FormulaC29H26F2N6O3S
Molecular Weight576.63 g/mol
Exact Mass576.18
IUPAC Name[3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone
SMILESCc1csc([C@H]2C[C@H](F)CN2C(=O)c2cc(-c3ncco3)cc(-c3nnc(C(C)(N)Cc4ccc(F)cc4)o3)c2)n1
InChIInChI=1S/C29H26F2N6O3S/c1-16-15-41-26(34-16)23-12-22(31)14-37(23)27(38)20-10-18(24-33-7-8-39-24)9-19(11-20)25-35-36-28(40-25)29(2,32)13-17-3-5-21(30)6-4-17/h3-11,15,22-23H,12-14,32H2,1-2H3/t22-,23+,29?/m0/s1
InChIKeyWKPGIFGKNBGTEP-ODCDIBDESA-N
XLogP5.64
TPSA124.17 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.63
LogP ≤ 55.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(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 [3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone (CID 67515748) is [3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is Cc1csc([C@H]2C[C@H](F)CN2C(=O)c2cc(-c3ncco3)cc(-c3nnc(C(C)(N)Cc4ccc(F)cc4)o3)c2)n1.
What is the InChIKey of [3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
The InChIKey is WKPGIFGKNBGTEP-ODCDIBDESA-N. The full InChI is InChI=1S/C29H26F2N6O3S/c1-16-15-41-26(34-16)23-12-22(31)14-37(23)27(38)20-10-18(24-33-7-8-39-24)9-19(11-20)25-35-36-28(40-25)29(2,32)13-17-3-5-21(30)6-4-17/h3-11,15,22-23H,12-14,32H2,1-2H3/t22-,23+,29?/m0/s1.
What are the key properties of [3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone?
[3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone has a molecular weight of 576.63 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[2-amino-1-(4-fluorophenyl)propan-2-yl]-1,3,4-oxadiazol-2-yl]-5-(1,3-oxazol-2-yl)phenyl]-[(2R,4S)-4-fluoro-2-(4-methyl-1,3-thiazol-2-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 67515748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).