2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide

C25H30N6O — CID 142664907

IUPAC2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide
SMILESCC[C@H](C)[C@@H](CNCc1ccccn1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H30N6O/c1-3-19(2)24(16-27-14-22-6-4-5-11-29-22)30-25(32)12-23-15-28-18-31(23)17-21-9-7-20(13-26)8-10-21/h4-11,15,18-19,24,27H,3,12,14,16-17H2,1-2H3,(H,30,32)/t19-,24+/m0/s1
InChIKeyYEYQZFJQDSNDCF-YADARESESA-N
MW430.56 g/mol
LogP3.06
Rot. Bonds11

About 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide

2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide (PubChem CID 142664907) has the molecular formula C25H30N6O and a molecular weight of 430.56 g/mol. Its IUPAC name is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide.

Molecular Properties

Compound Name2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide
PubChem CID142664907
Molecular FormulaC25H30N6O
Molecular Weight430.56 g/mol
Exact Mass430.25
IUPAC Name2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide
SMILESCC[C@H](C)[C@@H](CNCc1ccccn1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1
InChIInChI=1S/C25H30N6O/c1-3-19(2)24(16-27-14-22-6-4-5-11-29-22)30-25(32)12-23-15-28-18-31(23)17-21-9-7-20(13-26)8-10-21/h4-11,15,18-19,24,27H,3,12,14,16-17H2,1-2H3,(H,30,32)/t19-,24+/m0/s1
InChIKeyYEYQZFJQDSNDCF-YADARESESA-N
XLogP3.06
TPSA95.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.56
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide?
The IUPAC name of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide (CID 142664907) is 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide.
What is the SMILES notation for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide?
The canonical SMILES for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide is CC[C@H](C)[C@@H](CNCc1ccccn1)NC(=O)Cc1cncn1Cc1ccc(C#N)cc1.
What is the InChIKey of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide?
The InChIKey is YEYQZFJQDSNDCF-YADARESESA-N. The full InChI is InChI=1S/C25H30N6O/c1-3-19(2)24(16-27-14-22-6-4-5-11-29-22)30-25(32)12-23-15-28-18-31(23)17-21-9-7-20(13-26)8-10-21/h4-11,15,18-19,24,27H,3,12,14,16-17H2,1-2H3,(H,30,32)/t19-,24+/m0/s1.
What are the key properties of 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide?
2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide has a molecular weight of 430.56 g/mol, XLogP of 3.06, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]-N-[(2S,3S)-3-methyl-1-(pyridin-2-ylmethylamino)pentan-2-yl]acetamide is sourced from PubChem (CID 142664907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).