1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine

C31H35FN6S — CID 145251659

IUPAC1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
SMILESC=C/C=C(/c1cc(F)cc(CNS(=C)(=C)C)c1)c1cc(-c2n[nH]/c(=C/C=C(\C)c3cnn(C)c3)c2=C)[nH]c1C
InChIInChI=1S/C31H35FN6S/c1-9-10-27(24-13-23(14-26(32)15-24)17-34-39(6,7)8)28-16-30(35-22(28)4)31-21(3)29(36-37-31)12-11-20(2)25-18-33-38(5)19-25/h9-16,18-19,34-36H,1,3,6-7,17H2,2,4-5,8H3/b20-11+,27-10-,29-12+
InChIKeyGHIUYEMHIGULIW-WLESVXPHSA-N
MW542.73 g/mol
LogP4.80
Rot. Bonds9

About 1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine

1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine (PubChem CID 145251659) has the molecular formula C31H35FN6S and a molecular weight of 542.73 g/mol. Its IUPAC name is 1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine.

Molecular Properties

Compound Name1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
PubChem CID145251659
Molecular FormulaC31H35FN6S
Molecular Weight542.73 g/mol
Exact Mass542.26
IUPAC Name1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
SMILESC=C/C=C(/c1cc(F)cc(CNS(=C)(=C)C)c1)c1cc(-c2n[nH]/c(=C/C=C(\C)c3cnn(C)c3)c2=C)[nH]c1C
InChIInChI=1S/C31H35FN6S/c1-9-10-27(24-13-23(14-26(32)15-24)17-34-39(6,7)8)28-16-30(35-22(28)4)31-21(3)29(36-37-31)12-11-20(2)25-18-33-38(5)19-25/h9-16,18-19,34-36H,1,3,6-7,17H2,2,4-5,8H3/b20-11+,27-10-,29-12+
InChIKeyGHIUYEMHIGULIW-WLESVXPHSA-N
XLogP4.80
TPSA74.32 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.73
LogP ≤ 54.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethane;1-[5-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]-3-pyridinyl]-N,N-dimethylmethanamine
CID 145251559
ethane;4-[(E,4E)-4-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-methylidene-1H-pyrazol-5-ylidene]but-2-en-2-yl]piperidine
CID 145252926
5-[3-[4-[(1Z)-1-[3-fluoro-5-[[[methyl(dimethylidene)-λ6-sulfanyl]amino]methyl]phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridin-5-yl]-N-(4-methylpent-1-en-2-yl)pyridin-3-amine
CID 145251955
ethane;(4E,5E)-5-ethylidene-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazole
CID 145246376
3-[(1Z)-1-[5-[(4E,5E)-5-ethylidene-4-[2-(1-methylpyrazol-4-yl)prop-2-enylidene]-1H-pyrazol-3-yl]-2-methyl-1H-pyrrol-3-yl]buta-1,3-dienyl]pyridine
CID 145246653
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
3-[4-[(1E)-1-(2-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(1-methylpyrazol-4-yl)-1H-indazole
CID 145254212
N-[[5-[3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-3-pyridinyl]methyl]ethanamine
CID 145253733
(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
N-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[5-[5-(piperidin-1-ylmethyl)-3-pyridinyl]-1H-indazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N',N'-dimethylethane-1,2-diamine
CID 137086946
ethane;(3E,5E)-5-[3-[4-[(1Z)-1-[3-fluoro-5-(3-pyrrolidin-1-ylpropyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-indazol-5-yl]-N-(3-phenylprop-1-en-2-yl)hepta-1,3,5-trien-3-amine
CID 145254182
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?
The IUPAC name of 1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine (CID 145251659) is 1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine.
What is the SMILES notation for 1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?
The canonical SMILES for 1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine is C=C/C=C(/c1cc(F)cc(CNS(=C)(=C)C)c1)c1cc(-c2n[nH]/c(=C/C=C(\C)c3cnn(C)c3)c2=C)[nH]c1C.
What is the InChIKey of 1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?
The InChIKey is GHIUYEMHIGULIW-WLESVXPHSA-N. The full InChI is InChI=1S/C31H35FN6S/c1-9-10-27(24-13-23(14-26(32)15-24)17-34-39(6,7)8)28-16-30(35-22(28)4)31-21(3)29(36-37-31)12-11-20(2)25-18-33-38(5)19-25/h9-16,18-19,34-36H,1,3,6-7,17H2,2,4-5,8H3/b20-11+,27-10-,29-12+.
What are the key properties of 1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?
1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine has a molecular weight of 542.73 g/mol, XLogP of 4.80, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-fluoro-5-[(1Z)-1-[2-methyl-5-[(5E)-4-methylidene-5-[(E)-3-(1-methylpyrazol-4-yl)but-2-enylidene]-1H-pyrazol-3-yl]-1H-pyrrol-3-yl]buta-1,3-dienyl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine is sourced from PubChem (CID 145251659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).