5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine

C38H44FN7 — CID 126558979

IUPAC5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
SMILESC=C(CC1CCNCC1)Nc1cncc(/C(C)=C/C=c2/[nH]nc(C(=C)Nc3cccc(-c4cc(F)cc(CNC)c4)c3C)c2=C)c1
InChIInChI=1S/C38H44FN7/c1-24(32-20-34(23-42-22-32)43-25(2)16-29-12-14-41-15-13-29)10-11-37-27(4)38(46-45-37)28(5)44-36-9-7-8-35(26(36)3)31-17-30(21-40-6)18-33(39)19-31/h7-11,17-20,22-23,29,40-41,43-45H,2,4-5,12-16,21H2,1,3,6H3/b24-10+,37-11+
InChIKeyZRJJRTVVPVEBJG-OTXXWUFXSA-N
MW617.82 g/mol
LogP6.33
Rot. Bonds12

About 5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine

5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine (PubChem CID 126558979) has the molecular formula C38H44FN7 and a molecular weight of 617.82 g/mol. Its IUPAC name is 5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine.

Molecular Properties

Compound Name5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
PubChem CID126558979
Molecular FormulaC38H44FN7
Molecular Weight617.82 g/mol
Exact Mass617.36
IUPAC Name5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
SMILESC=C(CC1CCNCC1)Nc1cncc(/C(C)=C/C=c2/[nH]nc(C(=C)Nc3cccc(-c4cc(F)cc(CNC)c4)c3C)c2=C)c1
InChIInChI=1S/C38H44FN7/c1-24(32-20-34(23-42-22-32)43-25(2)16-29-12-14-41-15-13-29)10-11-37-27(4)38(46-45-37)28(5)44-36-9-7-8-35(26(36)3)31-17-30(21-40-6)18-33(39)19-31/h7-11,17-20,22-23,29,40-41,43-45H,2,4-5,12-16,21H2,1,3,6H3/b24-10+,37-11+
InChIKeyZRJJRTVVPVEBJG-OTXXWUFXSA-N
XLogP6.33
TPSA89.69 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.82
LogP ≤ 56.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine with MolForge

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Related Compounds

N-[1-[(5E)-5-[(E)-3-[5-(3-cyclohexylprop-1-en-2-ylamino)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-(4-methylimidazol-1-yl)pyridin-4-amine
CID 145245125
N-[1-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]ethenyl]-3-methyl-2-pyridin-3-ylpyridin-4-amine
CID 126564647
N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[3-[4-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
CID 145254360
2-(3-fluorophenyl)-3-methyl-N-[1-[5-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[3,4-c]pyridin-3-yl]ethenyl]pyridin-4-amine
CID 145033517
N-[3-[2-[1-[(4E,5E)-5-ethylidene-4-[2-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]ethenylamino]-3-methyl-4-pyridinyl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145035220
5-[(E,4E)-4-[4-methylidene-3-[4-(5-prop-1-en-2-ylthiophen-2-yl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine
CID 145254456
N-(4,4-dimethylpent-1-en-2-yl)-5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-c]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine
CID 145254284
N-(3-cyclohexylprop-1-en-2-yl)-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1Z)-1-pyridin-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridin-3-amine;ethane
CID 145252916
5-[(E,4E)-4-[3-[7-(3-fluorophenyl)-1H-imidazo[4,5-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-phenylprop-1-en-2-yl)pyridin-3-amine
CID 145253316
1-cyclopentyl-N-[[5-[(E,4E)-4-[3-[4-(3-fluoro-5-methylphenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]methyl]methanamine
CID 145251787
ethane;2-(4-fluorophenyl)-3-methyl-N-[3-[3-methyl-6-[5-(3-piperidin-4-ylprop-1-en-2-ylamino)-3-pyridinyl]-2-pyridinyl]buta-1,3-dien-2-yl]pyridin-4-amine;methane
CID 145244878
3-[3-[2-[(5E)-5-[(E)-3-[5-(cyclohexylmethyl)-3-pyridinyl]but-2-enylidene]-4-methylidene-1H-pyrazol-3-yl]-1H-imidazo[4,5-b]pyridin-7-yl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
CID 145252896

Frequently Asked Questions

What is the IUPAC name of 5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine?
The IUPAC name of 5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine (CID 126558979) is 5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine.
What is the SMILES notation for 5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine?
The canonical SMILES for 5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine is C=C(CC1CCNCC1)Nc1cncc(/C(C)=C/C=c2/[nH]nc(C(=C)Nc3cccc(-c4cc(F)cc(CNC)c4)c3C)c2=C)c1.
What is the InChIKey of 5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine?
The InChIKey is ZRJJRTVVPVEBJG-OTXXWUFXSA-N. The full InChI is InChI=1S/C38H44FN7/c1-24(32-20-34(23-42-22-32)43-25(2)16-29-12-14-41-15-13-29)10-11-37-27(4)38(46-45-37)28(5)44-36-9-7-8-35(26(36)3)31-17-30(21-40-6)18-33(39)19-31/h7-11,17-20,22-23,29,40-41,43-45H,2,4-5,12-16,21H2,1,3,6H3/b24-10+,37-11+.
What are the key properties of 5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine?
5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine has a molecular weight of 617.82 g/mol, XLogP of 6.33, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E,4E)-4-[3-[1-[3-[3-fluoro-5-(methylaminomethyl)phenyl]-2-methylanilino]ethenyl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-N-(3-piperidin-4-ylprop-1-en-2-yl)pyridin-3-amine is sourced from PubChem (CID 126558979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).