4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

C23H24N6OS — CID 10982914

IUPAC4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C23H24N6OS/c1-31-22-21(3-2-9-26-22)23(30)28-10-8-19(15-28)27-13-20-12-25-16-29(20)14-18-6-4-17(11-24)5-7-18/h2-7,9,12,16,19,27H,8,10,13-15H2,1H3/t19-/m0/s1
InChIKeyFPBHGUQIJSLDCS-IBGZPJMESA-N
MW432.55 g/mol
LogP2.92
Rot. Bonds7

About 4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile

4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10982914) has the molecular formula C23H24N6OS and a molecular weight of 432.55 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID10982914
Molecular FormulaC23H24N6OS
Molecular Weight432.55 g/mol
Exact Mass432.17
IUPAC Name4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C23H24N6OS/c1-31-22-21(3-2-9-26-22)23(30)28-10-8-19(15-28)27-13-20-12-25-16-29(20)14-18-6-4-17(11-24)5-7-18/h2-7,9,12,16,19,27H,8,10,13-15H2,1H3/t19-/m0/s1
InChIKeyFPBHGUQIJSLDCS-IBGZPJMESA-N
XLogP2.92
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.55
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10982914) is 4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is CSc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is FPBHGUQIJSLDCS-IBGZPJMESA-N. The full InChI is InChI=1S/C23H24N6OS/c1-31-22-21(3-2-9-26-22)23(30)28-10-8-19(15-28)27-13-20-12-25-16-29(20)14-18-6-4-17(11-24)5-7-18/h2-7,9,12,16,19,27H,8,10,13-15H2,1H3/t19-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 432.55 g/mol, XLogP of 2.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-(2-methylsulfanylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10982914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).