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

C31H39FN4 — CID 145252926

IUPACethane;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
SMILESC=C/C=C(/c1cc(C)cc(F)c1)c1cc(-c2n[nH]/c(=C/C=C(\C)C3CCNCC3)c2=C)[nH]c1C.CC
InChIInChI=1S/C29H33FN4.C2H6/c1-6-7-25(23-14-18(2)15-24(30)16-23)26-17-28(32-21(26)5)29-20(4)27(33-34-29)9-8-19(3)22-10-12-31-13-11-22;1-2/h6-9,14-17,22,31-33H,1,4,10-13H2,2-3,5H3;1-2H3/b19-8+,25-7-,27-9+;
InChIKeyNKKMOBOHGHUSAE-GKRJFJMKSA-N
MW486.68 g/mol
LogP5.94
Rot. Bonds6

About 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

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 (PubChem CID 145252926) has the molecular formula C31H39FN4 and a molecular weight of 486.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethane;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
PubChem CID145252926
Molecular FormulaC31H39FN4
Molecular Weight486.68 g/mol
Exact Mass486.32
IUPAC Nameethane;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
SMILESC=C/C=C(/c1cc(C)cc(F)c1)c1cc(-c2n[nH]/c(=C/C=C(\C)C3CCNCC3)c2=C)[nH]c1C.CC
InChIInChI=1S/C29H33FN4.C2H6/c1-6-7-25(23-14-18(2)15-24(30)16-23)26-17-28(32-21(26)5)29-20(4)27(33-34-29)9-8-19(3)22-10-12-31-13-11-22;1-2/h6-9,14-17,22,31-33H,1,4,10-13H2,2-3,5H3;1-2H3/b19-8+,25-7-,27-9+;
InChIKeyNKKMOBOHGHUSAE-GKRJFJMKSA-N
XLogP5.94
TPSA56.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.68
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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
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
3-methyl-5-[(E,4E)-4-[4-methylidene-3-[5-methyl-4-[(1E)-1-pyridin-2-ylbuta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazol-5-ylidene]but-2-en-2-yl]pyridine
CID 145251613
3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-(5-methyl-3-pyridinyl)-1H-indazole
CID 145253693
N-[(Z)-1-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridin-5-yl]prop-1-enyl]prop-2-en-1-imine
CID 145246889
N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine;ethane
CID 145250481
N-(1-cyclopentylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 145250856
N-(1-cyclopropylethenyl)-5-[3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-2H-pyrazolo[3,4-b]pyridin-5-yl]pyridin-3-amine
CID 145250482
3-[4-[(1Z)-1-(3-fluoro-5-methylphenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-5-[(2E,4Z)-5-methylhepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridine
CID 145250370
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
(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;5-[(2E,4Z)-5-ethenyl-8-pyrrolidin-1-ylocta-2,4-dien-3-yl]-3-[4-[(1Z)-1-(3-fluorophenyl)buta-1,3-dienyl]-5-methyl-1H-pyrrol-2-yl]-1H-pyrazolo[3,4-c]pyridine
CID 145246956

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C/C=C(/c1cc(C)cc(F)c1)c1cc(-c2n[nH]/c(=C/C=C(\C)C3CCNCC3)c2=C)[nH]c1C.CC.
What is the InChIKey of 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?
The InChIKey is NKKMOBOHGHUSAE-GKRJFJMKSA-N. The full InChI is InChI=1S/C29H33FN4.C2H6/c1-6-7-25(23-14-18(2)15-24(30)16-23)26-17-28(32-21(26)5)29-20(4)27(33-34-29)9-8-19(3)22-10-12-31-13-11-22;1-2/h6-9,14-17,22,31-33H,1,4,10-13H2,2-3,5H3;1-2H3/b19-8+,25-7-,27-9+;.
What are the key properties of 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?
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 has a molecular weight of 486.68 g/mol, XLogP of 5.94, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 145252926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).