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

C27H18FN5O — CID 25256804

IUPAC2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile
SMILESCn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(F)c3)c2o1
InChIInChI=1S/C27H18FN5O/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/t27-/m0/s1
InChIKeyBCNAPHWOUDETDR-MHZLTWQESA-N
MW447.47 g/mol
LogP4.97
Rot. Bonds4

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

2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile (PubChem CID 25256804) has the molecular formula C27H18FN5O and a molecular weight of 447.47 g/mol. Its IUPAC name is 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile.

Molecular Properties

Compound Name2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile
PubChem CID25256804
Molecular FormulaC27H18FN5O
Molecular Weight447.47 g/mol
Exact Mass447.15
IUPAC Name2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile
SMILESCn1cncc1[C@@](N)(c1ccc(C#N)cc1)c1cc2cc(C#N)cc(-c3cccc(F)c3)c2o1
InChIInChI=1S/C27H18FN5O/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/t27-/m0/s1
InChIKeyBCNAPHWOUDETDR-MHZLTWQESA-N
XLogP4.97
TPSA104.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.47
LogP ≤ 54.97
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?
The IUPAC name of 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile (CID 25256804) is 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile.
What is the SMILES notation for 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile?
The canonical SMILES for 2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile is 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?
The InChIKey is BCNAPHWOUDETDR-MHZLTWQESA-N. The full InChI is InChI=1S/C27H18FN5O/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/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?
2-[(S)-amino-(4-cyanophenyl)-(3-methylimidazol-4-yl)methyl]-7-(3-fluorophenyl)-1-benzofuran-5-carbonitrile has a molecular weight of 447.47 g/mol, XLogP of 4.97, 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 is sourced from PubChem (CID 25256804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).