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

C26H21N5O3 — CID 137463675

IUPACmethyl 2-[1-[6-[(3-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C3(c4ccc(NC(=O)c5cccc(C#N)c5)nc4)CCC3)nc12
InChIInChI=1S/C26H21N5O3/c1-34-24(33)19-7-3-8-20-22(19)31-25(29-20)26(11-4-12-26)18-9-10-21(28-15-18)30-23(32)17-6-2-5-16(13-17)14-27/h2-3,5-10,13,15H,4,11-12H2,1H3,(H,29,31)(H,28,30,32)
InChIKeyYQMMRMMCNWPTDU-UHFFFAOYSA-N
MW451.49 g/mol
LogP4.34
Rot. Bonds5

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

methyl 2-[1-[6-[(3-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate (PubChem CID 137463675) has the molecular formula C26H21N5O3 and a molecular weight of 451.49 g/mol. Its IUPAC name is methyl 2-[1-[6-[(3-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[1-[6-[(3-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate
PubChem CID137463675
Molecular FormulaC26H21N5O3
Molecular Weight451.49 g/mol
Exact Mass451.16
IUPAC Namemethyl 2-[1-[6-[(3-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate
SMILESCOC(=O)c1cccc2[nH]c(C3(c4ccc(NC(=O)c5cccc(C#N)c5)nc4)CCC3)nc12
InChIInChI=1S/C26H21N5O3/c1-34-24(33)19-7-3-8-20-22(19)31-25(29-20)26(11-4-12-26)18-9-10-21(28-15-18)30-23(32)17-6-2-5-16(13-17)14-27/h2-3,5-10,13,15H,4,11-12H2,1H3,(H,29,31)(H,28,30,32)
InChIKeyYQMMRMMCNWPTDU-UHFFFAOYSA-N
XLogP4.34
TPSA120.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 54.34
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-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-[1-[6-[(3-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate (CID 137463675) is methyl 2-[1-[6-[(3-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-[1-[6-[(3-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-[1-[6-[(3-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate is COC(=O)c1cccc2[nH]c(C3(c4ccc(NC(=O)c5cccc(C#N)c5)nc4)CCC3)nc12.
What is the InChIKey of methyl 2-[1-[6-[(3-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate?
The InChIKey is YQMMRMMCNWPTDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21N5O3/c1-34-24(33)19-7-3-8-20-22(19)31-25(29-20)26(11-4-12-26)18-9-10-21(28-15-18)30-23(32)17-6-2-5-16(13-17)14-27/h2-3,5-10,13,15H,4,11-12H2,1H3,(H,29,31)(H,28,30,32).
What are the key properties of methyl 2-[1-[6-[(3-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate?
methyl 2-[1-[6-[(3-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate has a molecular weight of 451.49 g/mol, XLogP of 4.34, 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-cyanobenzoyl)amino]-3-pyridinyl]cyclobutyl]-1H-benzimidazole-4-carboxylate is sourced from PubChem (CID 137463675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).