methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate

C25H21N5O2 — CID 137463673

IUPACmethyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C3(c4ccc(Nc5cccc(C#N)c5)nc4)CCC3)nc12
InChIInChI=1S/C25H21N5O2/c1-32-23(31)19-7-3-8-20-22(19)30-24(29-20)25(11-4-12-25)17-9-10-21(27-15-17)28-18-6-2-5-16(13-18)14-26/h2-3,5-10,13,15H,4,11-12H2,1H3,(H,27,28)(H,29,30)
InChIKeyRWYJGMSUVXSYPE-UHFFFAOYSA-N
MW423.48 g/mol
LogP4.83
Rot. Bonds5

About methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate

methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate (PubChem CID 137463673) has the molecular formula C25H21N5O2 and a molecular weight of 423.48 g/mol. Its IUPAC name is methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate
PubChem CID137463673
Molecular FormulaC25H21N5O2
Molecular Weight423.48 g/mol
Exact Mass423.17
IUPAC Namemethyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C3(c4ccc(Nc5cccc(C#N)c5)nc4)CCC3)nc12
InChIInChI=1S/C25H21N5O2/c1-32-23(31)19-7-3-8-20-22(19)30-24(29-20)25(11-4-12-25)17-9-10-21(27-15-17)28-18-6-2-5-16(13-18)14-26/h2-3,5-10,13,15H,4,11-12H2,1H3,(H,27,28)(H,29,30)
InChIKeyRWYJGMSUVXSYPE-UHFFFAOYSA-N
XLogP4.83
TPSA103.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate (CID 137463673) is methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(C3(c4ccc(Nc5cccc(C#N)c5)nc4)CCC3)nc12.
What is the InChIKey of methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is RWYJGMSUVXSYPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N5O2/c1-32-23(31)19-7-3-8-20-22(19)30-24(29-20)25(11-4-12-25)17-9-10-21(27-15-17)28-18-6-2-5-16(13-18)14-26/h2-3,5-10,13,15H,4,11-12H2,1H3,(H,27,28)(H,29,30).
What are the key properties of methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate?
methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 423.48 g/mol, XLogP of 4.83, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-[6-(3-cyanoanilino)-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 137463673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).