butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile

C30H42FN5 — CID 166548927

IUPACbutane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile
SMILESCCC1NCCC1C.CCCC.Cc1cc2c(NCc3cccc(C#N)c3C)nnc(C)c2cc1F
InChIInChI=1S/C19H17FN4.C7H15N.C4H10/c1-11-7-17-16(8-18(11)20)13(3)23-24-19(17)22-10-15-6-4-5-14(9-21)12(15)2;1-3-7-6(2)4-5-8-7;1-3-4-2/h4-8H,10H2,1-3H3,(H,22,24);6-8H,3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyOEJQTRHAVHEQDX-UHFFFAOYSA-N
MW491.70 g/mol
LogP7.38
Rot. Bonds5

About butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile

butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile (PubChem CID 166548927) has the molecular formula C30H42FN5 and a molecular weight of 491.70 g/mol. Its IUPAC name is butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile.

Molecular Properties

Compound Namebutane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile
PubChem CID166548927
Molecular FormulaC30H42FN5
Molecular Weight491.70 g/mol
Exact Mass491.34
IUPAC Namebutane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile
SMILESCCC1NCCC1C.CCCC.Cc1cc2c(NCc3cccc(C#N)c3C)nnc(C)c2cc1F
InChIInChI=1S/C19H17FN4.C7H15N.C4H10/c1-11-7-17-16(8-18(11)20)13(3)23-24-19(17)22-10-15-6-4-5-14(9-21)12(15)2;1-3-7-6(2)4-5-8-7;1-3-4-2/h4-8H,10H2,1-3H3,(H,22,24);6-8H,3-5H2,1-2H3;3-4H2,1-2H3
InChIKeyOEJQTRHAVHEQDX-UHFFFAOYSA-N
XLogP7.38
TPSA73.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.70
LogP ≤ 57.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile?
The IUPAC name of butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile (CID 166548927) is butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile.
What is the SMILES notation for butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile?
The canonical SMILES for butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile is CCC1NCCC1C.CCCC.Cc1cc2c(NCc3cccc(C#N)c3C)nnc(C)c2cc1F.
What is the InChIKey of butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile?
The InChIKey is OEJQTRHAVHEQDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN4.C7H15N.C4H10/c1-11-7-17-16(8-18(11)20)13(3)23-24-19(17)22-10-15-6-4-5-14(9-21)12(15)2;1-3-7-6(2)4-5-8-7;1-3-4-2/h4-8H,10H2,1-3H3,(H,22,24);6-8H,3-5H2,1-2H3;3-4H2,1-2H3.
What are the key properties of butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile?
butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile has a molecular weight of 491.70 g/mol, XLogP of 7.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butane;2-ethyl-3-methylpyrrolidine;3-[[(6-fluoro-4,7-dimethylphthalazin-1-yl)amino]methyl]-2-methylbenzonitrile is sourced from PubChem (CID 166548927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).