N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide

C25H23N7O3 — CID 142860871

IUPACN-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)nc1)n2CCC(N)O
InChIInChI=1S/C25H23N7O3/c1-31(24(35)16-5-3-2-4-6-16)19-9-10-21-20(13-19)29-25(32(21)12-11-22(27)33)30-23(34)17-7-8-18(14-26)28-15-17/h2-10,13,15,22,33H,11-12,27H2,1H3,(H,29,30,34)
InChIKeyAPERVSNZROCYFX-UHFFFAOYSA-N
MW469.51 g/mol
LogP2.50
Rot. Bonds7

About N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide

N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide (PubChem CID 142860871) has the molecular formula C25H23N7O3 and a molecular weight of 469.51 g/mol. Its IUPAC name is N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide
PubChem CID142860871
Molecular FormulaC25H23N7O3
Molecular Weight469.51 g/mol
Exact Mass469.19
IUPAC NameN-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide
SMILESCN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)nc1)n2CCC(N)O
InChIInChI=1S/C25H23N7O3/c1-31(24(35)16-5-3-2-4-6-16)19-9-10-21-20(13-19)29-25(32(21)12-11-22(27)33)30-23(34)17-7-8-18(14-26)28-15-17/h2-10,13,15,22,33H,11-12,27H2,1H3,(H,29,30,34)
InChIKeyAPERVSNZROCYFX-UHFFFAOYSA-N
XLogP2.50
TPSA150.16 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.51
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide?
The IUPAC name of N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide (CID 142860871) is N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide.
What is the SMILES notation for N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide?
The canonical SMILES for N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide is CN(C(=O)c1ccccc1)c1ccc2c(c1)nc(NC(=O)c1ccc(C#N)nc1)n2CCC(N)O.
What is the InChIKey of N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide?
The InChIKey is APERVSNZROCYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N7O3/c1-31(24(35)16-5-3-2-4-6-16)19-9-10-21-20(13-19)29-25(32(21)12-11-22(27)33)30-23(34)17-7-8-18(14-26)28-15-17/h2-10,13,15,22,33H,11-12,27H2,1H3,(H,29,30,34).
What are the key properties of N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide?
N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide has a molecular weight of 469.51 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-amino-3-hydroxypropyl)-5-[benzoyl(methyl)amino]benzimidazol-2-yl]-6-cyanopyridine-3-carboxamide is sourced from PubChem (CID 142860871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).