N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide

C20H24FN7O — CID 142426079

IUPACN-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide
SMILESNC(N)=NCCC[C@H](N)CNC(=O)c1nc2ccc(-c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C20H24FN7O/c21-14-6-3-12(4-7-14)13-5-8-16-17(10-13)28-18(27-16)19(29)26-11-15(22)2-1-9-25-20(23)24/h3-8,10,15H,1-2,9,11,22H2,(H,26,29)(H,27,28)(H4,23,24,25)/t15-/m0/s1
InChIKeyIJPYCXCOXLGADB-HNNXBMFYSA-N
MW397.46 g/mol
LogP1.48
Rot. Bonds8

About N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide

N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide (PubChem CID 142426079) has the molecular formula C20H24FN7O and a molecular weight of 397.46 g/mol. Its IUPAC name is N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide
PubChem CID142426079
Molecular FormulaC20H24FN7O
Molecular Weight397.46 g/mol
Exact Mass397.20
IUPAC NameN-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide
SMILESNC(N)=NCCC[C@H](N)CNC(=O)c1nc2ccc(-c3ccc(F)cc3)cc2[nH]1
InChIInChI=1S/C20H24FN7O/c21-14-6-3-12(4-7-14)13-5-8-16-17(10-13)28-18(27-16)19(29)26-11-15(22)2-1-9-25-20(23)24/h3-8,10,15H,1-2,9,11,22H2,(H,26,29)(H,27,28)(H4,23,24,25)/t15-/m0/s1
InChIKeyIJPYCXCOXLGADB-HNNXBMFYSA-N
XLogP1.48
TPSA148.20 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.46
LogP ≤ 51.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2,5-diaminopentyl]-6-(4-methylphenyl)-1H-benzimidazole-2-carboxamide
CID 157297296
N-(2,5-diaminopentyl)-5,6-bis(4-fluorophenyl)-1H-benzimidazole-2-carboxamide;dihydrochloride
CID 135324525
N-[(2S)-2,5-diaminopentyl]-2-[6-(4-fluorophenyl)-1H-benzimidazol-2-yl]acetamide
CID 135324583
6-bromo-N-[(2S)-2,5-diaminopentyl]-1H-benzimidazole-2-carboxamide
CID 135324563
[(2S)-5-azaniumyl-1-[[6-(4-methoxyphenyl)-1H-benzimidazole-2-carbonyl]amino]pentan-2-yl]azanium dichloride
CID 157444428
N-(2,5-diaminohexyl)-6-(4-fluorophenyl)-1H-indole-2-carboxamide
CID 135324352
N-[(2S)-2,5-diaminopentyl]-6-(4-fluorophenyl)-3-[(4-fluorophenyl)methyl]-1H-benzimidazol-3-ium-2-carboxamide
CID 153489434
N-[(2S)-2,5-diaminopentyl]-3,5-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 137385157
1-benzyl-N-(2,5-diaminopentyl)-6-(4-fluorophenyl)benzimidazole-2-carboxamide
CID 135324430
N-(2,5-diaminopentyl)-5-(4-fluorophenyl)-1-[(4-fluorophenyl)methyl]benzimidazole-2-carboxamide
CID 135324542
N-(2,5-diaminohexyl)-3,6-bis(4-fluorophenyl)-1H-indole-2-carboxamide
CID 154944429
4-[2-[[(2R)-2,5-diaminopentyl]carbamoyl]-6-(4-fluorophenyl)-1H-indol-3-yl]benzoic acid
CID 137385206

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide?
The IUPAC name of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide (CID 142426079) is N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide.
What is the SMILES notation for N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide?
The canonical SMILES for N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide is NC(N)=NCCC[C@H](N)CNC(=O)c1nc2ccc(-c3ccc(F)cc3)cc2[nH]1.
What is the InChIKey of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide?
The InChIKey is IJPYCXCOXLGADB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H24FN7O/c21-14-6-3-12(4-7-14)13-5-8-16-17(10-13)28-18(27-16)19(29)26-11-15(22)2-1-9-25-20(23)24/h3-8,10,15H,1-2,9,11,22H2,(H,26,29)(H,27,28)(H4,23,24,25)/t15-/m0/s1.
What are the key properties of N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide?
N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide has a molecular weight of 397.46 g/mol, XLogP of 1.48, 8 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-amino-5-(diaminomethylideneamino)pentyl]-6-(4-fluorophenyl)-1H-benzimidazole-2-carboxamide is sourced from PubChem (CID 142426079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).