4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide

C30H26N6O3 — CID 71455766

IUPAC4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide
SMILESCCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3Cc2ccc(=O)[nH]c2)n1
InChIInChI=1S/C30H26N6O3/c1-3-22-14-26(27-12-4-18(2)39-27)36(34-22)23-10-11-25-24(15-23)33-30(21-8-6-20(7-9-21)29(31)38)35(25)17-19-5-13-28(37)32-16-19/h4-16H,3,17H2,1-2H3,(H2,31,38)(H,32,37)
InChIKeyNMXHJQVUKNDLOP-UHFFFAOYSA-N
MW518.58 g/mol
LogP4.86
Rot. Bonds7

About 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide

4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide (PubChem CID 71455766) has the molecular formula C30H26N6O3 and a molecular weight of 518.58 g/mol. Its IUPAC name is 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide
PubChem CID71455766
Molecular FormulaC30H26N6O3
Molecular Weight518.58 g/mol
Exact Mass518.21
IUPAC Name4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide
SMILESCCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3Cc2ccc(=O)[nH]c2)n1
InChIInChI=1S/C30H26N6O3/c1-3-22-14-26(27-12-4-18(2)39-27)36(34-22)23-10-11-25-24(15-23)33-30(21-8-6-20(7-9-21)29(31)38)35(25)17-19-5-13-28(37)32-16-19/h4-16H,3,17H2,1-2H3,(H2,31,38)(H,32,37)
InChIKeyNMXHJQVUKNDLOP-UHFFFAOYSA-N
XLogP4.86
TPSA124.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.58
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide (CID 71455766) is 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide is CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3Cc2ccc(=O)[nH]c2)n1.
What is the InChIKey of 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide?
The InChIKey is NMXHJQVUKNDLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26N6O3/c1-3-22-14-26(27-12-4-18(2)39-27)36(34-22)23-10-11-25-24(15-23)33-30(21-8-6-20(7-9-21)29(31)38)35(25)17-19-5-13-28(37)32-16-19/h4-16H,3,17H2,1-2H3,(H2,31,38)(H,32,37).
What are the key properties of 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide?
4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide has a molecular weight of 518.58 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]-1-[(6-oxo-1H-pyridin-3-yl)methyl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 71455766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).