(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]pyrrolidin-2-ol

C27H29F2N5O2 — CID 134457258

About (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]pyrrolidin-2-ol

(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]pyrrolidin-2-ol (PubChem CID 134457258) has the molecular formula C27H29F2N5O2 and a molecular weight of 493.56 g/mol. Its IUPAC name is (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]pyrrolidin-2-ol.

Molecular Properties

• Compound Name: (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]pyrrolidin-2-ol
• PubChem CID: 134457258
• Molecular Formula: C27H29F2N5O2
• Molecular Weight: 493.56 g/mol
• Exact Mass: 493.23
• IUPAC Name: (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]pyrrolidin-2-ol
• SMILES: Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(O)N1c1ccc(F)c(F)c1)n2C1CCN(C)C1
• InChI: InChI=1S/C27H29F2N5O2/c1-15-26(16(2)36-31-15)17-4-7-23-22(12-17)30-27(34(23)19-10-11-32(3)14-19)24-8-9-25(35)33(24)18-5-6-20(28)21(29)13-18/h4-7,12-13,19,24-25,35H,8-11,14H2,1-3H3/t19?,24-,25?/m0/s1
• InChIKey: DCEJWVSNOBYEAY-WDEWVQCLSA-N
• XLogP: 5.12
• TPSA: 70.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.56
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]pyrrolidin-2-ol (CID 134457258) is (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]pyrrolidin-2-ol.

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

The canonical SMILES for (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]pyrrolidin-2-ol is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCC(O)N1c1ccc(F)c(F)c1)n2C1CCN(C)C1.

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

The InChIKey is DCEJWVSNOBYEAY-WDEWVQCLSA-N. The full InChI is InChI=1S/C27H29F2N5O2/c1-15-26(16(2)36-31-15)17-4-7-23-22(12-17)30-27(34(23)19-10-11-32(3)14-19)24-8-9-25(35)33(24)18-5-6-20(28)21(29)13-18/h4-7,12-13,19,24-25,35H,8-11,14H2,1-3H3/t19?,24-,25?/m0/s1.

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

(5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]pyrrolidin-2-ol has a molecular weight of 493.56 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S)-1-(3,4-difluorophenyl)-5-[5-(3,5-dimethyl-1,2-oxazol-4-yl)-1-(1-methylpyrrolidin-3-yl)benzimidazol-2-yl]pyrrolidin-2-ol is sourced from PubChem (CID 134457258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).