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

C23H24N6O — CID 10949393

IUPAC4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C23H24N6O/c1-17-22(3-2-9-26-17)23(30)28-10-8-20(15-28)27-13-21-12-25-16-29(21)14-19-6-4-18(11-24)5-7-19/h2-7,9,12,16,20,27H,8,10,13-15H2,1H3/t20-/m0/s1
InChIKeyDOPVMAHJUNWJJU-FQEVSTJZSA-N
MW400.49 g/mol
LogP2.51
Rot. Bonds6

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

4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (PubChem CID 10949393) has the molecular formula C23H24N6O and a molecular weight of 400.49 g/mol. Its IUPAC name is 4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
PubChem CID10949393
Molecular FormulaC23H24N6O
Molecular Weight400.49 g/mol
Exact Mass400.20
IUPAC Name4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
SMILESCc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1
InChIInChI=1S/C23H24N6O/c1-17-22(3-2-9-26-17)23(30)28-10-8-20(15-28)27-13-21-12-25-16-29(21)14-19-6-4-18(11-24)5-7-19/h2-7,9,12,16,20,27H,8,10,13-15H2,1H3/t20-/m0/s1
InChIKeyDOPVMAHJUNWJJU-FQEVSTJZSA-N
XLogP2.51
TPSA86.84 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.49
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The IUPAC name of 4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile (CID 10949393) is 4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile.
What is the SMILES notation for 4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The canonical SMILES for 4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is Cc1ncccc1C(=O)N1CC[C@H](NCc2cncn2Cc2ccc(C#N)cc2)C1.
What is the InChIKey of 4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
The InChIKey is DOPVMAHJUNWJJU-FQEVSTJZSA-N. The full InChI is InChI=1S/C23H24N6O/c1-17-22(3-2-9-26-17)23(30)28-10-8-20(15-28)27-13-21-12-25-16-29(21)14-19-6-4-18(11-24)5-7-19/h2-7,9,12,16,20,27H,8,10,13-15H2,1H3/t20-/m0/s1.
What are the key properties of 4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile?
4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile has a molecular weight of 400.49 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-[[[(3S)-1-(2-methylpyridine-3-carbonyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile is sourced from PubChem (CID 10949393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).