4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile

C30H29N7O — CID 171345597

About 4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile

4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile (PubChem CID 171345597) has the molecular formula C30H29N7O and a molecular weight of 503.61 g/mol. Its IUPAC name is 4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile.

Molecular Properties

• Compound Name: 4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile
• PubChem CID: 171345597
• Molecular Formula: C30H29N7O
• Molecular Weight: 503.61 g/mol
• Exact Mass: 503.24
• IUPAC Name: 4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile
• SMILES: Cc1noc(-c2ccc(CCN3CC[C@H](Nc4nc5ccccc5n4Cc4ccc(C#N)cc4)C3)cc2)n1
• InChI: InChI=1S/C30H29N7O/c1-21-32-29(38-35-21)25-12-10-22(11-13-25)14-16-36-17-15-26(20-36)33-30-34-27-4-2-3-5-28(27)37(30)19-24-8-6-23(18-31)7-9-24/h2-13,26H,14-17,19-20H2,1H3,(H,33,34)/t26-/m0/s1
• InChIKey: RTUIARCMHNTYKN-SANMLTNESA-N
• XLogP: 5.04
• TPSA: 95.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile?

The IUPAC name of 4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile (CID 171345597) is 4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile.

What is the SMILES notation for 4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile?

The canonical SMILES for 4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile is Cc1noc(-c2ccc(CCN3CC[C@H](Nc4nc5ccccc5n4Cc4ccc(C#N)cc4)C3)cc2)n1.

What is the InChIKey of 4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile?

The InChIKey is RTUIARCMHNTYKN-SANMLTNESA-N. The full InChI is InChI=1S/C30H29N7O/c1-21-32-29(38-35-21)25-12-10-22(11-13-25)14-16-36-17-15-26(20-36)33-30-34-27-4-2-3-5-28(27)37(30)19-24-8-6-23(18-31)7-9-24/h2-13,26H,14-17,19-20H2,1H3,(H,33,34)/t26-/m0/s1.

What are the key properties of 4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile?

4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile has a molecular weight of 503.61 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-[[(3S)-1-[2-[4-(3-methyl-1,2,4-oxadiazol-5-yl)phenyl]ethyl]pyrrolidin-3-yl]amino]benzimidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 171345597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).