acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine

C63H56F2N14O7 — CID 157476957

IUPACacetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine
SMILESCC(=O)O.FF.N.N#Cc1ccc(-c2ncc(-c3ccccc3)[nH]2)cn1.N#Cc1ccc(C(=O)CCC(=O)c2ccccc2)cn1.N#Cc1ccc(C(=O)O)cn1.NCC(=O)c1ccccc1.NCc1ccc(-c2ncc(-c3ccccc3)[nH]2)cn1
InChIInChI=1S/C16H12N2O2.C15H14N4.C15H10N4.C8H9NO.C7H4N2O2.C2H4O2.F2.H3N/c17-10-14-7-6-13(11-18-14)16(20)9-8-15(19)12-4-2-1-3-5-12;2*16-8-13-7-6-12(9-17-13)15-18-10-14(19-15)11-4-2-1-3-5-11;9-6-8(10)7-4-2-1-3-5-7;8-3-6-2-1-5(4-9-6)7(10)11;1-2(3)4;1-2;/h1-7,11H,8-9H2;1-7,9-10H,8,16H2,(H,18,19);1-7,9-10H,(H,18,19);1-5H,6,9H2;1-2,4H,(H,10,11);1H3,(H,3,4);;1H3
InChIKeyVSUXAWYKMCSVNQ-UHFFFAOYSA-N
MW1159.23 g/mol
LogP10.98
Rot. Bonds13

About acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine

acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine (PubChem CID 157476957) has the molecular formula C63H56F2N14O7 and a molecular weight of 1159.23 g/mol. Its IUPAC name is acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine.

Molecular Properties

Compound Nameacetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine
PubChem CID157476957
Molecular FormulaC63H56F2N14O7
Molecular Weight1159.23 g/mol
Exact Mass1158.44
IUPAC Nameacetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine
SMILESCC(=O)O.FF.N.N#Cc1ccc(-c2ncc(-c3ccccc3)[nH]2)cn1.N#Cc1ccc(C(=O)CCC(=O)c2ccccc2)cn1.N#Cc1ccc(C(=O)O)cn1.NCC(=O)c1ccccc1.NCc1ccc(-c2ncc(-c3ccccc3)[nH]2)cn1
InChIInChI=1S/C16H12N2O2.C15H14N4.C15H10N4.C8H9NO.C7H4N2O2.C2H4O2.F2.H3N/c17-10-14-7-6-13(11-18-14)16(20)9-8-15(19)12-4-2-1-3-5-12;2*16-8-13-7-6-12(9-17-13)15-18-10-14(19-15)11-4-2-1-3-5-11;9-6-8(10)7-4-2-1-3-5-7;8-3-6-2-1-5(4-9-6)7(10)11;1-2(3)4;1-2;/h1-7,11H,8-9H2;1-7,9-10H,8,16H2,(H,18,19);1-7,9-10H,(H,18,19);1-5H,6,9H2;1-2,4H,(H,10,11);1H3,(H,3,4);;1H3
InChIKeyVSUXAWYKMCSVNQ-UHFFFAOYSA-N
XLogP10.98
TPSA393.14 Ų
H-Bond Donors7
H-Bond Acceptors17
Rotatable Bonds13
Heavy Atoms86
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001159.23
LogP ≤ 510.98
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1017

Analyze acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine?
The IUPAC name of acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine (CID 157476957) is acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine.
What is the SMILES notation for acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine?
The canonical SMILES for acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine is CC(=O)O.FF.N.N#Cc1ccc(-c2ncc(-c3ccccc3)[nH]2)cn1.N#Cc1ccc(C(=O)CCC(=O)c2ccccc2)cn1.N#Cc1ccc(C(=O)O)cn1.NCC(=O)c1ccccc1.NCc1ccc(-c2ncc(-c3ccccc3)[nH]2)cn1.
What is the InChIKey of acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine?
The InChIKey is VSUXAWYKMCSVNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N2O2.C15H14N4.C15H10N4.C8H9NO.C7H4N2O2.C2H4O2.F2.H3N/c17-10-14-7-6-13(11-18-14)16(20)9-8-15(19)12-4-2-1-3-5-12;2*16-8-13-7-6-12(9-17-13)15-18-10-14(19-15)11-4-2-1-3-5-11;9-6-8(10)7-4-2-1-3-5-7;8-3-6-2-1-5(4-9-6)7(10)11;1-2(3)4;1-2;/h1-7,11H,8-9H2;1-7,9-10H,8,16H2,(H,18,19);1-7,9-10H,(H,18,19);1-5H,6,9H2;1-2,4H,(H,10,11);1H3,(H,3,4);;1H3.
What are the key properties of acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine?
acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine has a molecular weight of 1159.23 g/mol, XLogP of 10.98, 13 rotatable bonds, 7 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2-amino-1-phenylethanone;azane;6-cyanopyridine-3-carboxylic acid;molecular fluorine;5-(4-oxo-4-phenylbutanoyl)pyridine-2-carbonitrile;5-(5-phenyl-1H-imidazol-2-yl)pyridine-2-carbonitrile;[5-(5-phenyl-1H-imidazol-2-yl)-2-pyridinyl]methanamine is sourced from PubChem (CID 157476957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).