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

C22H20FN5O2 — CID 110194505

IUPACN-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(F)cc2)nc1NCCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C22H20FN5O2/c23-16-10-8-15(9-11-16)17-12-13-20(28(29)30)22(27-17)24-14-4-3-7-21-25-18-5-1-2-6-19(18)26-21/h1-2,5-6,8-13H,3-4,7,14H2,(H,24,27)(H,25,26)
InChIKeyKXBPPOHRWASTSI-UHFFFAOYSA-N
MW405.43 g/mol
LogP5.11
Rot. Bonds8

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

N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine (PubChem CID 110194505) has the molecular formula C22H20FN5O2 and a molecular weight of 405.43 g/mol. Its IUPAC name is N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine
PubChem CID110194505
Molecular FormulaC22H20FN5O2
Molecular Weight405.43 g/mol
Exact Mass405.16
IUPAC NameN-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(-c2ccc(F)cc2)nc1NCCCCc1nc2ccccc2[nH]1
InChIInChI=1S/C22H20FN5O2/c23-16-10-8-15(9-11-16)17-12-13-20(28(29)30)22(27-17)24-14-4-3-7-21-25-18-5-1-2-6-19(18)26-21/h1-2,5-6,8-13H,3-4,7,14H2,(H,24,27)(H,25,26)
InChIKeyKXBPPOHRWASTSI-UHFFFAOYSA-N
XLogP5.11
TPSA96.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.43
LogP ≤ 55.11
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-[3-(6-chloro-1H-benzimidazol-2-yl)propyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine
CID 110194513
6-(4-fluorophenyl)-2-[3-(3H-imidazo[4,5-c]pyridin-2-yl)propylamino]pyridine-3-carbonitrile
CID 110194467
N-[2-(1H-benzimidazol-2-ylsulfanyl)ethyl]-6-(furan-3-yl)-3-nitropyridin-2-amine
CID 110194490
6-(4-fluorophenyl)-2-[3-(6-methyl-1H-benzimidazol-2-yl)propylamino]pyridine-3-carbonitrile
CID 110194457
2-[7-(1H-benzimidazol-2-yl)heptyl]-1H-benzimidazole dichloride
CID 21205310
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methyl-4-nitroaniline
CID 133359321
N-[3-(1H-benzimidazol-2-yl)propyl]-6-pyridin-3-ylpyrido[3,2-d]pyrimidin-4-amine
CID 110170150
N-[3-(1H-benzimidazol-2-yl)propyl]-2-methylpropanamide
CID 2140210
N-[2-(1H-benzimidazol-2-yl)ethyl]-4-chloro-2-nitrobenzamide
CID 27161579
tetrakis(2-[4-(1H-benzimidazol-2-yl)butyl]-1H-benzimidazole);tetrakis(cobalt(2+));ethanol;octaacetate
CID 139070067
N-[2-(1H-benzimidazol-2-yl)ethyl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28505127
2-docosyl-1H-benzimidazole
CID 141189761

Frequently Asked Questions

What is the IUPAC name of N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine?
The IUPAC name of N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine (CID 110194505) is N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine.
What is the SMILES notation for N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine?
The canonical SMILES for N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine is O=[N+]([O-])c1ccc(-c2ccc(F)cc2)nc1NCCCCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine?
The InChIKey is KXBPPOHRWASTSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O2/c23-16-10-8-15(9-11-16)17-12-13-20(28(29)30)22(27-17)24-14-4-3-7-21-25-18-5-1-2-6-19(18)26-21/h1-2,5-6,8-13H,3-4,7,14H2,(H,24,27)(H,25,26).
What are the key properties of N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine?
N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine has a molecular weight of 405.43 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(1H-benzimidazol-2-yl)butyl]-6-(4-fluorophenyl)-3-nitropyridin-2-amine is sourced from PubChem (CID 110194505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).