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

C27H19ClFN5O — CID 155928858

IUPAC2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride
SMILESCl.Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(F)c3)c2o1
InChIInChI=1S/C27H18FN5O.ClH/c1-33-16-32-15-24(33)27(31,21-7-5-17(13-29)6-8-21)25-12-20-9-18(14-30)10-23(26(20)34-25)19-3-2-4-22(28)11-19;/h2-12,15-16H,31H2,1H3;1H/t27-;/m0./s1
InChIKeyDHZLQURNGPPCOU-YCBFMBTMSA-N
MW483.93 g/mol
LogP5.39
Rot. Bonds4

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

2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride (PubChem CID 155928858) has the molecular formula C27H19ClFN5O and a molecular weight of 483.93 g/mol. Its IUPAC name is 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride.

Molecular Properties

Compound Name2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride
PubChem CID155928858
Molecular FormulaC27H19ClFN5O
Molecular Weight483.93 g/mol
Exact Mass483.13
IUPAC Name2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride
SMILESCl.Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(F)c3)c2o1
InChIInChI=1S/C27H18FN5O.ClH/c1-33-16-32-15-24(33)27(31,21-7-5-17(13-29)6-8-21)25-12-20-9-18(14-30)10-23(26(20)34-25)19-3-2-4-22(28)11-19;/h2-12,15-16H,31H2,1H3;1H/t27-;/m0./s1
InChIKeyDHZLQURNGPPCOU-YCBFMBTMSA-N
XLogP5.39
TPSA104.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.93
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride?
The IUPAC name of 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride (CID 155928858) is 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride.
What is the SMILES notation for 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride?
The canonical SMILES for 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride is Cl.Cn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(F)c3)c2o1.
What is the InChIKey of 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride?
The InChIKey is DHZLQURNGPPCOU-YCBFMBTMSA-N. The full InChI is InChI=1S/C27H18FN5O.ClH/c1-33-16-32-15-24(33)27(31,21-7-5-17(13-29)6-8-21)25-12-20-9-18(14-30)10-23(26(20)34-25)19-3-2-4-22(28)11-19;/h2-12,15-16H,31H2,1H3;1H/t27-;/m0./s1.
What are the key properties of 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride?
2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride has a molecular weight of 483.93 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile;hydrochloride is sourced from PubChem (CID 155928858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).