N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide

C27H24N6O — CID 155022839

IUPACN-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(CNC(=O)c2nccn2C)cc1
InChIInChI=1S/C27H24N6O/c1-18-24(15-29)25(23-10-8-20(14-28)9-11-23)19(2)33(18)17-22-6-4-21(5-7-22)16-31-27(34)26-30-12-13-32(26)3/h4-13H,16-17H2,1-3H3,(H,31,34)
InChIKeyYGVPMYVMXKJPNF-UHFFFAOYSA-N
MW448.53 g/mol
LogP4.23
Rot. Bonds6

About N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide

N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide (PubChem CID 155022839) has the molecular formula C27H24N6O and a molecular weight of 448.53 g/mol. Its IUPAC name is N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide
PubChem CID155022839
Molecular FormulaC27H24N6O
Molecular Weight448.53 g/mol
Exact Mass448.20
IUPAC NameN-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide
SMILESCc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(CNC(=O)c2nccn2C)cc1
InChIInChI=1S/C27H24N6O/c1-18-24(15-29)25(23-10-8-20(14-28)9-11-23)19(2)33(18)17-22-6-4-21(5-7-22)16-31-27(34)26-30-12-13-32(26)3/h4-13H,16-17H2,1-3H3,(H,31,34)
InChIKeyYGVPMYVMXKJPNF-UHFFFAOYSA-N
XLogP4.23
TPSA99.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.53
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-cyanophenyl)-N-[(1-methylimidazol-2-yl)methyl]acetamide
CID 63235692
methyl 4-(4-cyanophenyl)-1-[(4-fluorophenyl)methyl]-2,5-dimethylpyrrole-3-carboxylate
CID 23030356
but-3-enenitrile;5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]pyridine-2-carboxamide
CID 142260889
4-(4-cyanophenyl)-2,5-dimethyl-1-[[2-(trifluoromethyl)-1,3-thiazol-4-yl]methyl]pyrrole-3-carbonitrile
CID 69417084
N-[(4-cyanophenyl)methyl]-2-methylpyridine-3-carboxamide
CID 78951088
N-[(4-cyanophenyl)methyl]-1-methylpyrazole-4-carboxamide
CID 47161871
[5-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]-2-pyridinyl] benzenesulfonate
CID 87996725
2-(4-cyanophenyl)-N-[(4-methylphenyl)methyl]acetamide
CID 62403486
1-[(4-cyanophenyl)methyl]imidazole-2-carboxylic acid
CID 91437687
N-[(4-cyanophenyl)methyl]-2,6-dimethylpyridine-3-carboxamide
CID 47283449
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-5-methyl-2-propylpyrrole-3-carbonitrile;methanesulfonic acid
CID 86621758
1-[[6-chloro-5-(hydroxymethyl)-3-pyridinyl]methyl]-4-(4-cyanophenyl)-2-(2-hydroxybutan-2-yl)-5-methylpyrrole-3-carbonitrile
CID 143243767

Frequently Asked Questions

What is the IUPAC name of N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide?
The IUPAC name of N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide (CID 155022839) is N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide.
What is the SMILES notation for N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide?
The canonical SMILES for N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide is Cc1c(C#N)c(-c2ccc(C#N)cc2)c(C)n1Cc1ccc(CNC(=O)c2nccn2C)cc1.
What is the InChIKey of N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide?
The InChIKey is YGVPMYVMXKJPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O/c1-18-24(15-29)25(23-10-8-20(14-28)9-11-23)19(2)33(18)17-22-6-4-21(5-7-22)16-31-27(34)26-30-12-13-32(26)3/h4-13H,16-17H2,1-3H3,(H,31,34).
What are the key properties of N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide?
N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide has a molecular weight of 448.53 g/mol, XLogP of 4.23, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[[3-cyano-4-(4-cyanophenyl)-2,5-dimethylpyrrol-1-yl]methyl]phenyl]methyl]-1-methylimidazole-2-carboxamide is sourced from PubChem (CID 155022839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).