acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline

C37H41F4N3 — CID 145035834

IUPACacetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline
SMILESC#C.C=C/C=C(C(\C)=C(/C)NC(=C)Cc1cc(C(/C=C(\C=C)CN2CCC(F)(F)C2)=C/C)c(F)cc1N)/c1ccccc1F
InChIInChI=1S/C35H39F4N3.C2H2/c1-7-12-29(30-13-10-11-14-32(30)36)24(5)25(6)41-23(4)17-28-19-31(33(37)20-34(28)40)27(9-3)18-26(8-2)21-42-16-15-35(38,39)22-42;1-2/h7-14,18-20,41H,1-2,4,15-17,21-22,40H2,3,5-6H3;1-2H/b25-24+,26-18+,27-9+,29-12+;
InChIKeyIKORHRPYVVSMRJ-PLRCFLKNSA-N
MW603.75 g/mol
LogP8.86
Rot. Bonds12

About acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline

acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline (PubChem CID 145035834) has the molecular formula C37H41F4N3 and a molecular weight of 603.75 g/mol. Its IUPAC name is acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline.

Molecular Properties

Compound Nameacetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline
PubChem CID145035834
Molecular FormulaC37H41F4N3
Molecular Weight603.75 g/mol
Exact Mass603.32
IUPAC Nameacetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline
SMILESC#C.C=C/C=C(C(\C)=C(/C)NC(=C)Cc1cc(C(/C=C(\C=C)CN2CCC(F)(F)C2)=C/C)c(F)cc1N)/c1ccccc1F
InChIInChI=1S/C35H39F4N3.C2H2/c1-7-12-29(30-13-10-11-14-32(30)36)24(5)25(6)41-23(4)17-28-19-31(33(37)20-34(28)40)27(9-3)18-26(8-2)21-42-16-15-35(38,39)22-42;1-2/h7-14,18-20,41H,1-2,4,15-17,21-22,40H2,3,5-6H3;1-2H/b25-24+,26-18+,27-9+,29-12+;
InChIKeyIKORHRPYVVSMRJ-PLRCFLKNSA-N
XLogP8.86
TPSA41.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.75
LogP ≤ 58.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

acetylene;4-[(2E,4E)-5-(4,4-dimethylpent-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]-2-fluoro-6-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline
CID 145036586
5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-N-methyl-3-[3-[[(2E,4E)-3-methyl-4-(5-prop-1-en-2-ylthiophen-2-yl)hepta-2,4,6-trien-2-yl]amino]buta-1,3-dien-2-yl]pyridin-2-amine
CID 145038096
5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-[5-methyl-4-[(1E)-1-(5-prop-1-en-2-ylthiophen-2-yl)buta-1,3-dienyl]-1H-pyrrol-2-yl]-1H-pyrazolo[4,3-b]pyridine
CID 145251807
1-[(3Z)-2-chlorohexa-1,3,5-trien-3-yl]-2-fluorobenzene
CID 145265931
1-[3-[2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-2H-pyrazolo[3,4-b]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]-5-fluorophenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
CID 145248485
5-fluoro-2-[1-[4-[(1Z)-1-[3-fluoro-5-(methylaminomethyl)phenyl]buta-1,3-dienyl]-5-methyl-1H-imidazol-2-yl]ethenyl]-4-[(2E,4E)-5-(3-phenylprop-1-en-2-ylamino)hepta-2,4,6-trien-3-yl]aniline
CID 145036755
6-fluoro-3-[4-(3-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]-5-[(2E,4E)-5-(piperidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]-1H-indazole
CID 145035781
5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-3-(4-pyridin-4-yl-1H-benzimidazol-2-yl)-1H-pyrazolo[4,3-b]pyridine
CID 145249765
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
2-[5-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-1H-pyrazolo[4,3-b]pyridin-3-yl]-4-thiophen-2-yl-1H-imidazo[4,5-c]pyridine
CID 145245017
acetylene;ethane;5-[3-fluoro-4-(methylamino)-5-[2-methyl-3-[[(2E,4E)-3-methyl-4-piperidin-1-ylhepta-2,4,6-trien-2-yl]amino]but-3-en-2-yl]phenyl]-N-(1-phenylethenyl)pyridin-3-amine;2-fluoro-6-[(7-piperidin-1-yl-1H-imidazo[4,5-b]pyridin-2-yl)methyl]-4-[(2E,4E)-5-(pyrrolidin-1-ylmethyl)hepta-2,4,6-trien-3-yl]aniline
CID 145037067
3-[(3,3-difluoropyrrolidin-1-yl)methyl]-4-methylaniline
CID 68628704

Frequently Asked Questions

What is the IUPAC name of acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline?
The IUPAC name of acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline (CID 145035834) is acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline.
What is the SMILES notation for acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline?
The canonical SMILES for acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline is C#C.C=C/C=C(C(\C)=C(/C)NC(=C)Cc1cc(C(/C=C(\C=C)CN2CCC(F)(F)C2)=C/C)c(F)cc1N)/c1ccccc1F.
What is the InChIKey of acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline?
The InChIKey is IKORHRPYVVSMRJ-PLRCFLKNSA-N. The full InChI is InChI=1S/C35H39F4N3.C2H2/c1-7-12-29(30-13-10-11-14-32(30)36)24(5)25(6)41-23(4)17-28-19-31(33(37)20-34(28)40)27(9-3)18-26(8-2)21-42-16-15-35(38,39)22-42;1-2/h7-14,18-20,41H,1-2,4,15-17,21-22,40H2,3,5-6H3;1-2H/b25-24+,26-18+,27-9+,29-12+;.
What are the key properties of acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline?
acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline has a molecular weight of 603.75 g/mol, XLogP of 8.86, 12 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetylene;4-[(2E,4E)-5-[(3,3-difluoropyrrolidin-1-yl)methyl]hepta-2,4,6-trien-3-yl]-5-fluoro-2-[2-[[(2E,4E)-4-(2-fluorophenyl)-3-methylhepta-2,4,6-trien-2-yl]amino]prop-2-enyl]aniline is sourced from PubChem (CID 145035834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).