(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol

C₂₈H₃₁FN₄O₄ — CID 154964454

About (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol (PubChem CID 154964454) has the molecular formula C₂₈H₃₁FN₄O₄ and a molecular weight of 506.58 g/mol. Its IUPAC name is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol.

Molecular Properties

• Compound Name: (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol
• PubChem CID: 154964454
• Molecular Formula: C₂₈H₃₁FN₄O₄
• Molecular Weight: 506.58 g/mol
• Exact Mass: 506.23
• IUPAC Name: (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol
• SMILES: COc1ccc(N2C(O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCOCC2)cc1F
• InChI: InChI=1S/C28H31FN4O4/c1-16-27(17(2)37-31-16)18-4-6-23-22(14-18)30-28(33(23)19-10-12-36-13-11-19)24-7-9-26(34)32(24)20-5-8-25(35-3)21(29)15-20/h4-6,8,14-15,19,24,26,34H,7,9-13H2,1-3H3/t24-,26?/m0/s1
• InChIKey: WSSNAQYDNICONX-QSAPEBAKSA-N
• XLogP: 5.47
• TPSA: 85.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.58
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol?

The IUPAC name of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol (CID 154964454) is (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol.

What is the SMILES notation for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol?

The canonical SMILES for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol is COc1ccc(N2C(O)CC[C@H]2c2nc3cc(-c4c(C)noc4C)ccc3n2C2CCOCC2)cc1F.

What is the InChIKey of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol?

The InChIKey is WSSNAQYDNICONX-QSAPEBAKSA-N. The full InChI is InChI=1S/C28H31FN4O4/c1-16-27(17(2)37-31-16)18-4-6-23-22(14-18)30-28(33(23)19-10-12-36-13-11-19)24-7-9-26(34)32(24)20-5-8-25(35-3)21(29)15-20/h4-6,8,14-15,19,24,26,34H,7,9-13H2,1-3H3/t24-,26?/m0/s1.

What are the key properties of (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol?

(5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol has a molecular weight of 506.58 g/mol, XLogP of 5.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(oxan-4-yl)benzimidazol-2-yl]-1-(3-fluoro-4-methoxyphenyl)pyrrolidin-2-ol is sourced from PubChem (CID 154964454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 154964454 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.