N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine

C31H41FN6 — CID 71160604

IUPACN-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine
SMILESCCC(CCN(C)Cc1ccc2c(c1)nc(Cc1ccnn1-c1cccc(F)c1)n2CC)N1CCCCC1
InChIInChI=1S/C31H41FN6/c1-4-26(36-17-7-6-8-18-36)15-19-35(3)23-24-12-13-30-29(20-24)34-31(37(30)5-2)22-28-14-16-33-38(28)27-11-9-10-25(32)21-27/h9-14,16,20-21,26H,4-8,15,17-19,22-23H2,1-3H3
InChIKeyJLHONYGZNREVGM-UHFFFAOYSA-N
MW516.71 g/mol
LogP6.06
Rot. Bonds11

About N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine

N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine (PubChem CID 71160604) has the molecular formula C31H41FN6 and a molecular weight of 516.71 g/mol. Its IUPAC name is N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine.

Molecular Properties

Compound NameN-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine
PubChem CID71160604
Molecular FormulaC31H41FN6
Molecular Weight516.71 g/mol
Exact Mass516.34
IUPAC NameN-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine
SMILESCCC(CCN(C)Cc1ccc2c(c1)nc(Cc1ccnn1-c1cccc(F)c1)n2CC)N1CCCCC1
InChIInChI=1S/C31H41FN6/c1-4-26(36-17-7-6-8-18-36)15-19-35(3)23-24-12-13-30-29(20-24)34-31(37(30)5-2)22-28-14-16-33-38(28)27-11-9-10-25(32)21-27/h9-14,16,20-21,26H,4-8,15,17-19,22-23H2,1-3H3
InChIKeyJLHONYGZNREVGM-UHFFFAOYSA-N
XLogP6.06
TPSA42.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.71
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-pyrrolidin-1-ylpentan-1-amine
CID 70838233
1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-[(4-phenylpiperazin-1-yl)methyl]benzimidazole
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1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]propan-1-one
CID 22380275
1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-5-(1,2,4-triazol-1-yl)benzimidazole
CID 22380348
N,1-diethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazole-5-carboxamide
CID 22380060
2-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-5-methyl-1,3,4-oxadiazole
CID 20811923
1-[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-N-methoxyethenamine
CID 91547710
2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]-1-(2-methoxyethyl)benzimidazole-5-carbonitrile
CID 20811979
5-[3-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]-2-methyl-5H-1,2,4-oxadiazole
CID 142663278
1,2-diethyl-5-[(4-methylpiperazin-1-yl)methyl]benzimidazole;1-(3-fluorophenyl)pyrazole
CID 142149514
1-ethyl-2-[[1-(3-fluorophenyl)-4-methylpyrazol-5-yl]methyl]benzimidazole-5-carbonitrile
CID 59542818
N-[[5-[[butyl(methyl)amino]methyl]-1-propylbenzimidazol-2-yl]methyl]-3-fluoro-N-propylbenzamide
CID 18733631

Frequently Asked Questions

What is the IUPAC name of N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine?
The IUPAC name of N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine (CID 71160604) is N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine.
What is the SMILES notation for N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine?
The canonical SMILES for N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine is CCC(CCN(C)Cc1ccc2c(c1)nc(Cc1ccnn1-c1cccc(F)c1)n2CC)N1CCCCC1.
What is the InChIKey of N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine?
The InChIKey is JLHONYGZNREVGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H41FN6/c1-4-26(36-17-7-6-8-18-36)15-19-35(3)23-24-12-13-30-29(20-24)34-31(37(30)5-2)22-28-14-16-33-38(28)27-11-9-10-25(32)21-27/h9-14,16,20-21,26H,4-8,15,17-19,22-23H2,1-3H3.
What are the key properties of N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine?
N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine has a molecular weight of 516.71 g/mol, XLogP of 6.06, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-ethyl-2-[[2-(3-fluorophenyl)pyrazol-3-yl]methyl]benzimidazol-5-yl]methyl]-N-methyl-3-piperidin-1-ylpentan-1-amine is sourced from PubChem (CID 71160604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).