N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine

C21H17ClFN5O2 — CID 110194513

IUPACN-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(F)cc2)nc1NCCCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H17ClFN5O2/c22-14-5-8-17-18(12-14)26-20(25-17)2-1-11-24-21-19(28(29)30)10-9-16(27-21)13-3-6-15(23)7-4-13/h3-10,12H,1-2,11H2,(H,24,27)(H,25,26)
InChIKeySPMHTGWUTHIRQK-UHFFFAOYSA-N
MW425.85 g/mol
LogP5.37
Rot. Bonds7

About N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine

N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine (PubChem CID 110194513) has the molecular formula C21H17ClFN5O2 and a molecular weight of 425.85 g/mol. Its IUPAC name is N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine
PubChem CID110194513
Molecular FormulaC21H17ClFN5O2
Molecular Weight425.85 g/mol
Exact Mass425.11
IUPAC NameN-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(F)cc2)nc1NCCCc1nc2ccc(Cl)cc2[nH]1
InChIInChI=1S/C21H17ClFN5O2/c22-14-5-8-17-18(12-14)26-20(25-17)2-1-11-24-21-19(28(29)30)10-9-16(27-21)13-3-6-15(23)7-4-13/h3-10,12H,1-2,11H2,(H,24,27)(H,25,26)
InChIKeySPMHTGWUTHIRQK-UHFFFAOYSA-N
XLogP5.37
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.85
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine
CID 110194505
6-(4-fluorophenyl)-2-[3-(6-methyl-1H-benzimidazol-2-yl)propylamino]pyridine-3-carbonitrile
CID 110194457
6-chloro-2-[6-(6-chloro-1H-benzimidazol-2-yl)hexyl]-1H-benzimidazole
CID 23276808
6-(4-fluorophenyl)-2-[3-(3H-imidazo[4,5-c]pyridin-2-yl)propylamino]pyridine-3-carbonitrile
CID 110194467
N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-2-(dimethylamino)-2-(4-fluorophenyl)acetamide
CID 91775402
4-chloro-2-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]benzonitrile
CID 133378485
2-(6-chloro-1H-benzimidazol-2-yl)-N-methylethanamine;hydrochloride
CID 53398953
[5-[2-(6-fluoro-1H-benzimidazol-2-yl)ethylamino]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 133378519
2-(6-chloro-1H-benzimidazol-2-yl)ethanamine;hydrochloride
CID 46736450
N-(cyclopropylmethyl)-6-[2-(2,6-dichlorophenyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-nitropyridin-2-amine
CID 68868006
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide
CID 27161579
N-[(2-butyl-1H-imidazol-5-yl)methyl]-3-(6-chloro-1H-benzimidazol-2-yl)propan-1-amine
CID 131891415

Frequently Asked Questions

What is the IUPAC name of N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine?
The IUPAC name of N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine (CID 110194513) is N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine.
What is the SMILES notation for N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine?
The canonical SMILES for N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine is O=[N+]([O-])c1ccc(-c2ccc(F)cc2)nc1NCCCc1nc2ccc(Cl)cc2[nH]1.
What is the InChIKey of N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine?
The InChIKey is SPMHTGWUTHIRQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClFN5O2/c22-14-5-8-17-18(12-14)26-20(25-17)2-1-11-24-21-19(28(29)30)10-9-16(27-21)13-3-6-15(23)7-4-13/h3-10,12H,1-2,11H2,(H,24,27)(H,25,26).
What are the key properties of N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine?
N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine has a molecular weight of 425.85 g/mol, XLogP of 5.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 110194513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).