4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide

C28H27N5O2 — CID 71459438

IUPAC4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide
SMILESCCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3CC2CC2)n1
InChIInChI=1S/C28H27N5O2/c1-3-21-14-25(26-13-4-17(2)35-26)33(31-21)22-11-12-24-23(15-22)30-28(32(24)16-18-5-6-18)20-9-7-19(8-10-20)27(29)34/h4,7-15,18H,3,5-6,16H2,1-2H3,(H2,29,34)
InChIKeyVYFGSQZGDBSTLC-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.53
Rot. Bonds7

About 4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide

4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide (PubChem CID 71459438) has the molecular formula C28H27N5O2 and a molecular weight of 465.56 g/mol. Its IUPAC name is 4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide.

Molecular Properties

Compound Name4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide
PubChem CID71459438
Molecular FormulaC28H27N5O2
Molecular Weight465.56 g/mol
Exact Mass465.22
IUPAC Name4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide
SMILESCCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3CC2CC2)n1
InChIInChI=1S/C28H27N5O2/c1-3-21-14-25(26-13-4-17(2)35-26)33(31-21)22-11-12-24-23(15-22)30-28(32(24)16-18-5-6-18)20-9-7-19(8-10-20)27(29)34/h4,7-15,18H,3,5-6,16H2,1-2H3,(H2,29,34)
InChIKeyVYFGSQZGDBSTLC-UHFFFAOYSA-N
XLogP5.53
TPSA91.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide?
The IUPAC name of 4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide (CID 71459438) is 4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide.
What is the SMILES notation for 4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide?
The canonical SMILES for 4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide is CCc1cc(-c2ccc(C)o2)n(-c2ccc3c(c2)nc(-c2ccc(C(N)=O)cc2)n3CC2CC2)n1.
What is the InChIKey of 4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide?
The InChIKey is VYFGSQZGDBSTLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5O2/c1-3-21-14-25(26-13-4-17(2)35-26)33(31-21)22-11-12-24-23(15-22)30-28(32(24)16-18-5-6-18)20-9-7-19(8-10-20)27(29)34/h4,7-15,18H,3,5-6,16H2,1-2H3,(H2,29,34).
What are the key properties of 4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide?
4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide has a molecular weight of 465.56 g/mol, XLogP of 5.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(cyclopropylmethyl)-5-[3-ethyl-5-(5-methylfuran-2-yl)pyrazol-1-yl]benzimidazol-2-yl]benzamide is sourced from PubChem (CID 71459438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).