tris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile

C89H77FN18O2 — CID 161398471

IUPACtris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile
SMILES[2H]C([2H])(c1cc[nH]c1)c1ccc(C)c(-c2cc(F)cc([N+](=O)[O-])c2)n1.[2H]C([2H])(c1cc[nH]c1)c1ccc(C)c(-c2cccc(C#N)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(C#N)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(C#N)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(C#N)c2)n1
InChIInChI=1S/3C18H16N4.C18H15N3.C17H14FN3O2/c3*1-13-6-7-17(9-15-11-20-22(2)12-15)21-18(13)16-5-3-4-14(8-16)10-19;1-13-5-6-17(10-15-7-8-20-12-15)21-18(13)16-4-2-3-14(9-16)11-19;1-11-2-3-15(6-12-4-5-19-10-12)20-17(11)13-7-14(18)9-16(8-13)21(22)23/h3*3-8,11-12H,9H2,1-2H3;2-9,12,20H,10H2,1H3;2-5,7-10,19H,6H2,1H3/i3*9D2;10D2;6D2
InChIKeyVTXMDPRACDHPSI-KQCFKXBVSA-N
MW1459.78 g/mol
LogP17.63
Rot. Bonds16

About tris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile

tris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile (PubChem CID 161398471) has the molecular formula C89H77FN18O2 and a molecular weight of 1459.78 g/mol. Its IUPAC name is tris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile.

Molecular Properties

Compound Nametris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile
PubChem CID161398471
Molecular FormulaC89H77FN18O2
Molecular Weight1459.78 g/mol
Exact Mass1458.71
IUPAC Nametris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile
SMILES[2H]C([2H])(c1cc[nH]c1)c1ccc(C)c(-c2cc(F)cc([N+](=O)[O-])c2)n1.[2H]C([2H])(c1cc[nH]c1)c1ccc(C)c(-c2cccc(C#N)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(C#N)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(C#N)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(C#N)c2)n1
InChIInChI=1S/3C18H16N4.C18H15N3.C17H14FN3O2/c3*1-13-6-7-17(9-15-11-20-22(2)12-15)21-18(13)16-5-3-4-14(8-16)10-19;1-13-5-6-17(10-15-7-8-20-12-15)21-18(13)16-4-2-3-14(9-16)11-19;1-11-2-3-15(6-12-4-5-19-10-12)20-17(11)13-7-14(18)9-16(8-13)21(22)23/h3*3-8,11-12H,9H2,1-2H3;2-9,12,20H,10H2,1H3;2-5,7-10,19H,6H2,1H3/i3*9D2;10D2;6D2
InChIKeyVTXMDPRACDHPSI-KQCFKXBVSA-N
XLogP17.63
TPSA287.79 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds16
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001459.78
LogP ≤ 517.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(3-chlorophenyl)-6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methylpyridine;6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile
CID 158542570
N-[(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;N-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylethanamine;1-[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]-N-pyrazol-1-yloxymethanamine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylethylamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;N-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylethanamine;1-(3,5-difluoro-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine
CID 158860883
1-(3,5-difluoro-4-isocyano-2-pyridin-2-ylphenyl)-N-pyrazol-1-yloxymethanamine;1-[[3,5-difluoro-2-(4-methyl-2-pyridinyl)phenyl]methyl]-2-pyrazol-1-ylhydrazine;2-[2,4-difluoro-6-[(2-pyrazol-1-ylhydrazinyl)methyl]phenyl]-N,N-dimethylpyridin-4-amine;2-[2,4-difluoro-6-[(pyrazol-1-yloxyamino)methyl]phenyl]-N,N-dimethylpyridin-4-amine;1-[(3,5-difluoro-2-pyridin-2-ylphenyl)methyl]-2-pyrazol-1-ylhydrazine
CID 159536444
2-(3-Chlorophenyl)-6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluorophenyl)-3-methylpyridine;6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-(3-nitrophenyl)pyridine;3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile
CID 159598546
6-[Dideuterio-(1-methylpyrazol-4-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine
CID 159987979
N-(3-fluoro-4-pyridinyl)-3-methylindol-1-amine;N-methyl-5-nitro-N-pyridin-4-ylindol-1-amine;3-methyl-N-propyl-N-pyridin-4-ylindol-1-amine;3-methyl-N-pyridin-4-ylindol-1-amine;5-nitro-N-pyridin-4-ylindol-1-amine
CID 173320024

Frequently Asked Questions

What is the IUPAC name of tris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile?
The IUPAC name of tris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile (CID 161398471) is tris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile.
What is the SMILES notation for tris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile?
The canonical SMILES for tris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile is [2H]C([2H])(c1cc[nH]c1)c1ccc(C)c(-c2cc(F)cc([N+](=O)[O-])c2)n1.[2H]C([2H])(c1cc[nH]c1)c1ccc(C)c(-c2cccc(C#N)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(C#N)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(C#N)c2)n1.[2H]C([2H])(c1cnn(C)c1)c1ccc(C)c(-c2cccc(C#N)c2)n1.
What is the InChIKey of tris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile?
The InChIKey is VTXMDPRACDHPSI-KQCFKXBVSA-N. The full InChI is InChI=1S/3C18H16N4.C18H15N3.C17H14FN3O2/c3*1-13-6-7-17(9-15-11-20-22(2)12-15)21-18(13)16-5-3-4-14(8-16)10-19;1-13-5-6-17(10-15-7-8-20-12-15)21-18(13)16-4-2-3-14(9-16)11-19;1-11-2-3-15(6-12-4-5-19-10-12)20-17(11)13-7-14(18)9-16(8-13)21(22)23/h3*3-8,11-12H,9H2,1-2H3;2-9,12,20H,10H2,1H3;2-5,7-10,19H,6H2,1H3/i3*9D2;10D2;6D2.
What are the key properties of tris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile?
tris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile has a molecular weight of 1459.78 g/mol, XLogP of 17.63, 16 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tris(3-[6-[dideuterio-(1-methylpyrazol-4-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile);6-[dideuterio(1H-pyrrol-3-yl)methyl]-2-(3-fluoro-5-nitrophenyl)-3-methylpyridine;3-[6-[dideuterio(1H-pyrrol-3-yl)methyl]-3-methyl-2-pyridinyl]benzonitrile is sourced from PubChem (CID 161398471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).