2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile

C28H21N5O2 — CID 44565023

IUPAC2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile
SMILESCOc1cccc(-c2cc(C#N)cc3cc([C@](N)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIInChI=1S/C28H21N5O2/c1-33-17-32-16-25(33)28(31,22-8-6-18(14-29)7-9-22)26-13-21-10-19(15-30)11-24(27(21)35-26)20-4-3-5-23(12-20)34-2/h3-13,16-17H,31H2,1-2H3/t28-/m0/s1
InChIKeyFBXAUVHISXRYSQ-NDEPHWFRSA-N
MW459.51 g/mol
LogP4.84
Rot. Bonds5

About 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile

2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile (PubChem CID 44565023) has the molecular formula C28H21N5O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile
PubChem CID44565023
Molecular FormulaC28H21N5O2
Molecular Weight459.51 g/mol
Exact Mass459.17
IUPAC Name2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile
SMILESCOc1cccc(-c2cc(C#N)cc3cc([C@](N)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1
InChIInChI=1S/C28H21N5O2/c1-33-17-32-16-25(33)28(31,22-8-6-18(14-29)7-9-22)26-13-21-10-19(15-30)11-24(27(21)35-26)20-4-3-5-23(12-20)34-2/h3-13,16-17H,31H2,1-2H3/t28-/m0/s1
InChIKeyFBXAUVHISXRYSQ-NDEPHWFRSA-N
XLogP4.84
TPSA113.79 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.51
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile?
The IUPAC name of 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile (CID 44565023) is 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile?
The canonical SMILES for 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile is COc1cccc(-c2cc(C#N)cc3cc([C@](N)(c4ccc(C#N)cc4)c4cncn4C)oc23)c1.
What is the InChIKey of 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile?
The InChIKey is FBXAUVHISXRYSQ-NDEPHWFRSA-N. The full InChI is InChI=1S/C28H21N5O2/c1-33-17-32-16-25(33)28(31,22-8-6-18(14-29)7-9-22)26-13-21-10-19(15-30)11-24(27(21)35-26)20-4-3-5-23(12-20)34-2/h3-13,16-17H,31H2,1-2H3/t28-/m0/s1.
What are the key properties of 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile?
2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile has a molecular weight of 459.51 g/mol, XLogP of 4.84, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-methoxyphenyl)-1-benzofuran-5-carbonitrile is sourced from PubChem (CID 44565023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).