5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one

C23H26FN5O — CID 142168686

IUPAC5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one
SMILESCCCCC(C)n1c(=O)n(C)c2cc(-c3c(N)n[nH]c3-c3ccc(F)cc3)ccc21
InChIInChI=1S/C23H26FN5O/c1-4-5-6-14(2)29-18-12-9-16(13-19(18)28(3)23(29)30)20-21(26-27-22(20)25)15-7-10-17(24)11-8-15/h7-14H,4-6H2,1-3H3,(H3,25,26,27)
InChIKeyVTLOYBOAYFMAMI-UHFFFAOYSA-N
MW407.49 g/mol
LogP4.87
Rot. Bonds6

About 5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one

5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one (PubChem CID 142168686) has the molecular formula C23H26FN5O and a molecular weight of 407.49 g/mol. Its IUPAC name is 5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one
PubChem CID142168686
Molecular FormulaC23H26FN5O
Molecular Weight407.49 g/mol
Exact Mass407.21
IUPAC Name5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one
SMILESCCCCC(C)n1c(=O)n(C)c2cc(-c3c(N)n[nH]c3-c3ccc(F)cc3)ccc21
InChIInChI=1S/C23H26FN5O/c1-4-5-6-14(2)29-18-12-9-16(13-19(18)28(3)23(29)30)20-21(26-27-22(20)25)15-7-10-17(24)11-8-15/h7-14H,4-6H2,1-3H3,(H3,25,26,27)
InChIKeyVTLOYBOAYFMAMI-UHFFFAOYSA-N
XLogP4.87
TPSA81.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one?
The IUPAC name of 5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one (CID 142168686) is 5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one.
What is the SMILES notation for 5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one?
The canonical SMILES for 5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one is CCCCC(C)n1c(=O)n(C)c2cc(-c3c(N)n[nH]c3-c3ccc(F)cc3)ccc21.
What is the InChIKey of 5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one?
The InChIKey is VTLOYBOAYFMAMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26FN5O/c1-4-5-6-14(2)29-18-12-9-16(13-19(18)28(3)23(29)30)20-21(26-27-22(20)25)15-7-10-17(24)11-8-15/h7-14H,4-6H2,1-3H3,(H3,25,26,27).
What are the key properties of 5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one?
5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one has a molecular weight of 407.49 g/mol, XLogP of 4.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-amino-5-(4-fluorophenyl)-1H-pyrazol-4-yl]-1-hexan-2-yl-3-methylbenzimidazol-2-one is sourced from PubChem (CID 142168686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).