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

C86H74ClF2N13O4 — CID 158542570

IUPAC2-(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
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])(c1cc[nH]c1)c1ccc(C)c(-c2cccc(Cl)c2)n1.[2H]C([2H])(c1cc[nH]c1)c1ccc(C)c(-c2cccc(F)c2)n1.[2H]C([2H])(c1cc[nH]c1)c1ccc(C)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H15N3.C17H15ClN2.C17H14FN3O2.C17H15FN2.C17H15N3O2/c1-13-5-6-17(10-15-7-8-20-12-15)21-18(13)16-4-2-3-14(9-16)11-19;1-12-5-6-16(9-13-7-8-19-11-13)20-17(12)14-3-2-4-15(18)10-14;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;1-12-5-6-16(9-13-7-8-19-11-13)20-17(12)14-3-2-4-15(18)10-14;1-12-5-6-15(9-13-7-8-18-11-13)19-17(12)14-3-2-4-16(10-14)20(21)22/h2-9,12,20H,10H2,1H3;2-8,10-11,19H,9H2,1H3;2-5,7-10,19H,6H2,1H3;2-8,10-11,19H,9H2,1H3;2-8,10-11,18H,9H2,1H3/i10D2;9D2;6D2;2*9D2
InChIKeyHOSBAEHGKOMJSM-QEQDLVJRSA-N
MW1437.14 g/mol
LogP20.50
Rot. Bonds17

About 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

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 (PubChem CID 158542570) has the molecular formula C86H74ClF2N13O4 and a molecular weight of 1437.14 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-(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
PubChem CID158542570
Molecular FormulaC86H74ClF2N13O4
Molecular Weight1437.14 g/mol
Exact Mass1435.63
IUPAC Name2-(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
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])(c1cc[nH]c1)c1ccc(C)c(-c2cccc(Cl)c2)n1.[2H]C([2H])(c1cc[nH]c1)c1ccc(C)c(-c2cccc(F)c2)n1.[2H]C([2H])(c1cc[nH]c1)c1ccc(C)c(-c2cccc([N+](=O)[O-])c2)n1
InChIInChI=1S/C18H15N3.C17H15ClN2.C17H14FN3O2.C17H15FN2.C17H15N3O2/c1-13-5-6-17(10-15-7-8-20-12-15)21-18(13)16-4-2-3-14(9-16)11-19;1-12-5-6-16(9-13-7-8-19-11-13)20-17(12)14-3-2-4-15(18)10-14;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;1-12-5-6-16(9-13-7-8-19-11-13)20-17(12)14-3-2-4-15(18)10-14;1-12-5-6-15(9-13-7-8-18-11-13)19-17(12)14-3-2-4-16(10-14)20(21)22/h2-9,12,20H,10H2,1H3;2-8,10-11,19H,9H2,1H3;2-5,7-10,19H,6H2,1H3;2-8,10-11,19H,9H2,1H3;2-8,10-11,18H,9H2,1H3/i10D2;9D2;6D2;2*9D2
InChIKeyHOSBAEHGKOMJSM-QEQDLVJRSA-N
XLogP20.50
TPSA253.47 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds17
Heavy Atoms106
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001437.14
LogP ≤ 520.50
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
3-Chloro-5-(3-fluoropyrrolidin-3-yl)pyridine;3-fluoro-5-(3-fluoropyrrolidin-3-yl)pyridine;3-(3-fluoropyrrolidin-3-yl)-4-methylpyridine;3-(3-fluoropyrrolidin-3-yl)-5-methylpyridine;5-(3-fluoropyrrolidin-3-yl)-2-methylpyridine;5-(3-fluoropyrrolidin-3-yl)pyridine-3-carbonitrile
CID 161936870

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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])(c1cc[nH]c1)c1ccc(C)c(-c2cccc(Cl)c2)n1.[2H]C([2H])(c1cc[nH]c1)c1ccc(C)c(-c2cccc(F)c2)n1.[2H]C([2H])(c1cc[nH]c1)c1ccc(C)c(-c2cccc([N+](=O)[O-])c2)n1.
What is the InChIKey of 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?
The InChIKey is HOSBAEHGKOMJSM-QEQDLVJRSA-N. The full InChI is InChI=1S/C18H15N3.C17H15ClN2.C17H14FN3O2.C17H15FN2.C17H15N3O2/c1-13-5-6-17(10-15-7-8-20-12-15)21-18(13)16-4-2-3-14(9-16)11-19;1-12-5-6-16(9-13-7-8-19-11-13)20-17(12)14-3-2-4-15(18)10-14;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;1-12-5-6-16(9-13-7-8-19-11-13)20-17(12)14-3-2-4-15(18)10-14;1-12-5-6-15(9-13-7-8-18-11-13)19-17(12)14-3-2-4-16(10-14)20(21)22/h2-9,12,20H,10H2,1H3;2-8,10-11,19H,9H2,1H3;2-5,7-10,19H,6H2,1H3;2-8,10-11,19H,9H2,1H3;2-8,10-11,18H,9H2,1H3/i10D2;9D2;6D2;2*9D2.
What are the key properties of 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?
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 has a molecular weight of 1437.14 g/mol, XLogP of 20.50, 17 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158542570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).