3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine

C37H46FN7 — CID 145034978

IUPAC3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
SMILESC=C/C=C(/c1cc(F)cc(CCCN(C)C)c1)c1nc(-c2n[nH]c(=C/C)/c2=C\C(=C)c2cncc(CCCN(C)C)c2)[nH]c1C
InChIInChI=1S/C37H46FN7/c1-9-13-32(29-19-27(21-31(38)22-29)14-11-16-44(5)6)35-26(4)40-37(41-35)36-33(34(10-2)42-43-36)18-25(3)30-20-28(23-39-24-30)15-12-17-45(7)8/h9-10,13,18-24,42H,1,3,11-12,14-17H2,2,4-8H3,(H,40,41)/b32-13-,33-18+,34-10+
InChIKeyMTUDWEITFFLFBK-QSQMNVOMSA-N
MW607.82 g/mol
LogP5.54
Rot. Bonds14

About 3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine

3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine (PubChem CID 145034978) has the molecular formula C37H46FN7 and a molecular weight of 607.82 g/mol. Its IUPAC name is 3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine.

Molecular Properties

Compound Name3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
PubChem CID145034978
Molecular FormulaC37H46FN7
Molecular Weight607.82 g/mol
Exact Mass607.38
IUPAC Name3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine
SMILESC=C/C=C(/c1cc(F)cc(CCCN(C)C)c1)c1nc(-c2n[nH]c(=C/C)/c2=C\C(=C)c2cncc(CCCN(C)C)c2)[nH]c1C
InChIInChI=1S/C37H46FN7/c1-9-13-32(29-19-27(21-31(38)22-29)14-11-16-44(5)6)35-26(4)40-37(41-35)36-33(34(10-2)42-43-36)18-25(3)30-20-28(23-39-24-30)15-12-17-45(7)8/h9-10,13,18-24,42H,1,3,11-12,14-17H2,2,4-8H3,(H,40,41)/b32-13-,33-18+,34-10+
InChIKeyMTUDWEITFFLFBK-QSQMNVOMSA-N
XLogP5.54
TPSA76.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 55.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[3-fluoro-5-[(1Z)-1-[5-methyl-2-(5-pyridin-2-yl-1H-indazol-3-yl)-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N,N-dimethylpropan-1-amine
CID 145036547
(3E,5E)-N-(1-cyclohexylethenyl)-5-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]hepta-1,3,5-trien-3-amine
CID 145253448
3-[(E,1E)-1-[5-methylidene-3-[5-methyl-4-[(1Z)-1-thiophen-3-ylbuta-1,3-dienyl]-1H-imidazol-2-yl]-1H-pyrazol-4-ylidene]but-2-en-2-yl]-5-(3-pyrrolidin-1-ylpropyl)pyridine
CID 145037928
2-[(4E,5E)-5-ethylidene-4-[2-[5-(3-pyrrolidin-1-ylpropyl)-3-pyridinyl]prop-2-enylidene]-1H-pyrazol-3-yl]-4-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]-1H-pyrrolo[3,2-c]pyridine
CID 145247490
N-[3-fluoro-5-[(1Z)-1-[5-methyl-2-[5-[5-(pent-1-en-2-ylamino)-3-pyridinyl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-1H-imidazol-4-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 145253113
(2E,4E)-N-(cyclopentylmethyl)-4-[3-[4-[(1Z)-1-[3-[3-(dimethylamino)propyl]-5-fluorophenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]-2-ethenylhexa-2,4-dien-1-amine
CID 145038289
1-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(4-fluorophenyl)-1H-pyrrolo[3,2-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 145247739
1-[5-[(3E)-3-[(5E)-5-ethylidene-3-[4-(5-fluorothiophen-2-yl)-1H-imidazo[4,5-c]pyridin-2-yl]-1H-pyrazol-4-ylidene]prop-1-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 145034172
N-[3-[2-[(4E,5E)-4-[2-[5-(cyclohexylmethyl)-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-1H-benzimidazol-4-yl]-5-fluorophenyl]-N',N'-dimethylethane-1,2-diamine
CID 145033306
3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine
CID 145252909
(4E,5E)-5-ethylidene-4-[(3E,4Z)-3-ethylidene-2-methylidene-5-(2-phenylethyl)hepta-4,6-dienylidene]-3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazole
CID 145246907
ethane;3-[(E,4E)-4-[3-[4-[(1E)-1-(5-fluorothiophen-2-yl)buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-5-(2-phenylethyl)pyridine
CID 145252908

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine?
The IUPAC name of 3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine (CID 145034978) is 3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine.
What is the SMILES notation for 3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine?
The canonical SMILES for 3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine is C=C/C=C(/c1cc(F)cc(CCCN(C)C)c1)c1nc(-c2n[nH]c(=C/C)/c2=C\C(=C)c2cncc(CCCN(C)C)c2)[nH]c1C.
What is the InChIKey of 3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine?
The InChIKey is MTUDWEITFFLFBK-QSQMNVOMSA-N. The full InChI is InChI=1S/C37H46FN7/c1-9-13-32(29-19-27(21-31(38)22-29)14-11-16-44(5)6)35-26(4)40-37(41-35)36-33(34(10-2)42-43-36)18-25(3)30-20-28(23-39-24-30)15-12-17-45(7)8/h9-10,13,18-24,42H,1,3,11-12,14-17H2,2,4-8H3,(H,40,41)/b32-13-,33-18+,34-10+.
What are the key properties of 3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine?
3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine has a molecular weight of 607.82 g/mol, XLogP of 5.54, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(1Z)-1-[2-[(4E,5E)-4-[2-[5-[3-(dimethylamino)propyl]-3-pyridinyl]prop-2-enylidene]-5-ethylidene-1H-pyrazol-3-yl]-5-methyl-1H-imidazol-4-yl]buta-1,3-dienyl]-5-fluorophenyl]-N,N-dimethylpropan-1-amine is sourced from PubChem (CID 145034978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).