N-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide

C28H26FN5O2 — CID 69056361

IUPACN-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(-c2cc(NC(=O)c3ccc4c(c3)ncn4-c3cccc(F)c3)n(C(C)(C)C)n2)cc1
InChIInChI=1S/C28H26FN5O2/c1-28(2,3)34-26(16-23(32-34)18-8-11-22(36-4)12-9-18)31-27(35)19-10-13-25-24(14-19)30-17-33(25)21-7-5-6-20(29)15-21/h5-17H,1-4H3,(H,31,35)
InChIKeyBRDFCPDCXHVELX-UHFFFAOYSA-N
MW483.55 g/mol
LogP6.04
Rot. Bonds5

About N-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide

N-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide (PubChem CID 69056361) has the molecular formula C28H26FN5O2 and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide
PubChem CID69056361
Molecular FormulaC28H26FN5O2
Molecular Weight483.55 g/mol
Exact Mass483.21
IUPAC NameN-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide
SMILESCOc1ccc(-c2cc(NC(=O)c3ccc4c(c3)ncn4-c3cccc(F)c3)n(C(C)(C)C)n2)cc1
InChIInChI=1S/C28H26FN5O2/c1-28(2,3)34-26(16-23(32-34)18-8-11-22(36-4)12-9-18)31-27(35)19-10-13-25-24(14-19)30-17-33(25)21-7-5-6-20(29)15-21/h5-17H,1-4H3,(H,31,35)
InChIKeyBRDFCPDCXHVELX-UHFFFAOYSA-N
XLogP6.04
TPSA73.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.55
LogP ≤ 56.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide?
The IUPAC name of N-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide (CID 69056361) is N-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide.
What is the SMILES notation for N-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide?
The canonical SMILES for N-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide is COc1ccc(-c2cc(NC(=O)c3ccc4c(c3)ncn4-c3cccc(F)c3)n(C(C)(C)C)n2)cc1.
What is the InChIKey of N-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide?
The InChIKey is BRDFCPDCXHVELX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26FN5O2/c1-28(2,3)34-26(16-23(32-34)18-8-11-22(36-4)12-9-18)31-27(35)19-10-13-25-24(14-19)30-17-33(25)21-7-5-6-20(29)15-21/h5-17H,1-4H3,(H,31,35).
What are the key properties of N-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide?
N-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide has a molecular weight of 483.55 g/mol, XLogP of 6.04, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-tert-butyl-3-(4-methoxyphenyl)pyrazol-5-yl]-1-(3-fluorophenyl)benzimidazole-5-carboxamide is sourced from PubChem (CID 69056361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).