acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine

C30H29F2N5 — CID 145036918

IUPACacetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine
SMILESC#C.C=C/C=C(/c1ccccc1F)c1nc(Cc2c(N)ccc(-c3cncc(N(C)C)c3)c2F)[nH]c1C
InChIInChI=1S/C28H27F2N5.C2H2/c1-5-8-22(21-9-6-7-10-24(21)29)28-17(2)33-26(34-28)14-23-25(31)12-11-20(27(23)30)18-13-19(35(3)4)16-32-15-18;1-2/h5-13,15-16H,1,14,31H2,2-4H3,(H,33,34);1-2H/b22-8-;
InChIKeyJQBKUUCGKGSDQG-YKIDUCPCSA-N
MW497.59 g/mol
LogP6.16
Rot. Bonds7

About acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine

acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine (PubChem CID 145036918) has the molecular formula C30H29F2N5 and a molecular weight of 497.59 g/mol. Its IUPAC name is acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine.

Molecular Properties

Compound Nameacetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine
PubChem CID145036918
Molecular FormulaC30H29F2N5
Molecular Weight497.59 g/mol
Exact Mass497.24
IUPAC Nameacetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine
SMILESC#C.C=C/C=C(/c1ccccc1F)c1nc(Cc2c(N)ccc(-c3cncc(N(C)C)c3)c2F)[nH]c1C
InChIInChI=1S/C28H27F2N5.C2H2/c1-5-8-22(21-9-6-7-10-24(21)29)28-17(2)33-26(34-28)14-23-25(31)12-11-20(27(23)30)18-13-19(35(3)4)16-32-15-18;1-2/h5-13,15-16H,1,14,31H2,2-4H3,(H,33,34);1-2H/b22-8-;
InChIKeyJQBKUUCGKGSDQG-YKIDUCPCSA-N
XLogP6.16
TPSA70.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.59
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine with MolForge

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Related Compounds

acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]pyridin-3-amine
CID 145036018
4-[5-[(benzylamino)methyl]-3-pyridinyl]-3-fluoro-2-[1-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]aniline
CID 145036107
acetylene;4-fluoro-3-[[5-methyl-4-[(1Z)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]-5-[5-(3-phenylprop-1-en-2-ylamino)-3-pyridinyl]pyridin-2-amine
CID 145037882
3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[4,3-b]pyridine
CID 145253140
4-[(2E,4E)-5-(but-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-5-fluoro-2-[[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]aniline
CID 145037071
3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-pyridin-2-yl-1H-pyrazolo[4,3-b]pyridine
CID 137033225
(4Z,6E)-4-ethenyl-6-[3-[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-N,N-dimethylocta-4,6-dien-1-amine
CID 145038231
5-[4-amino-3-fluoro-5-[[5-methyl-4-[(1E)-1-piperidin-1-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]methyl]phenyl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145036385
5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-indazol-5-yl]pyridin-3-amine
CID 145036747
acetylene;N-[3-[(1Z)-1-[2-[[2-amino-5-[(2E,4E)-5-aminohepta-2,4,6-trien-3-yl]phenyl]methyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine;ethane
CID 145036430
3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridine
CID 145246614
N-[3-[(1Z)-1-[2-[1-(2-amino-4-fluoro-5-pyrimidin-5-yl-3-pyridinyl)ethenyl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145038386

Frequently Asked Questions

What is the IUPAC name of acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine?
The IUPAC name of acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine (CID 145036918) is acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine.
What is the SMILES notation for acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine?
The canonical SMILES for acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine is C#C.C=C/C=C(/c1ccccc1F)c1nc(Cc2c(N)ccc(-c3cncc(N(C)C)c3)c2F)[nH]c1C.
What is the InChIKey of acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine?
The InChIKey is JQBKUUCGKGSDQG-YKIDUCPCSA-N. The full InChI is InChI=1S/C28H27F2N5.C2H2/c1-5-8-22(21-9-6-7-10-24(21)29)28-17(2)33-26(34-28)14-23-25(31)12-11-20(27(23)30)18-13-19(35(3)4)16-32-15-18;1-2/h5-13,15-16H,1,14,31H2,2-4H3,(H,33,34);1-2H/b22-8-;.
What are the key properties of acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine?
acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine has a molecular weight of 497.59 g/mol, XLogP of 6.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;5-[4-amino-2-fluoro-3-[[4-[(1Z)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]methyl]phenyl]-N,N-dimethylpyridin-3-amine is sourced from PubChem (CID 145036918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).