1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide

C24H23N5O — CID 156818205

IUPAC1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide
SMILESCC(C)(C)n1ccc(C(=O)NCc2nc3ccc(-c4cccc(C#N)c4)cc3[nH]2)c1
InChIInChI=1S/C24H23N5O/c1-24(2,3)29-10-9-19(15-29)23(30)26-14-22-27-20-8-7-18(12-21(20)28-22)17-6-4-5-16(11-17)13-25/h4-12,15H,14H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyWIOZCSNXCKFDBG-UHFFFAOYSA-N
MW397.48 g/mol
LogP4.59
Rot. Bonds4

About 1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide

1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide (PubChem CID 156818205) has the molecular formula C24H23N5O and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide.

Molecular Properties

Compound Name1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide
PubChem CID156818205
Molecular FormulaC24H23N5O
Molecular Weight397.48 g/mol
Exact Mass397.19
IUPAC Name1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide
SMILESCC(C)(C)n1ccc(C(=O)NCc2nc3ccc(-c4cccc(C#N)c4)cc3[nH]2)c1
InChIInChI=1S/C24H23N5O/c1-24(2,3)29-10-9-19(15-29)23(30)26-14-22-27-20-8-7-18(12-21(20)28-22)17-6-4-5-16(11-17)13-25/h4-12,15H,14H2,1-3H3,(H,26,30)(H,27,28)
InChIKeyWIOZCSNXCKFDBG-UHFFFAOYSA-N
XLogP4.59
TPSA86.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide?
The IUPAC name of 1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide (CID 156818205) is 1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide.
What is the SMILES notation for 1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide?
The canonical SMILES for 1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide is CC(C)(C)n1ccc(C(=O)NCc2nc3ccc(-c4cccc(C#N)c4)cc3[nH]2)c1.
What is the InChIKey of 1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide?
The InChIKey is WIOZCSNXCKFDBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O/c1-24(2,3)29-10-9-19(15-29)23(30)26-14-22-27-20-8-7-18(12-21(20)28-22)17-6-4-5-16(11-17)13-25/h4-12,15H,14H2,1-3H3,(H,26,30)(H,27,28).
What are the key properties of 1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide?
1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide has a molecular weight of 397.48 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-N-[[6-(3-cyanophenyl)-1H-benzimidazol-2-yl]methyl]pyrrole-3-carboxamide is sourced from PubChem (CID 156818205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).