4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile

C30H38F3N5OS — CID 174165935

IUPAC4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile
SMILESC=CNCCCC(C/C=C/C(=C(\S)c1cc(N)c(NCC(C)(C)O)c(F)c1F)c1ccc(C#N)c(F)c1)N(C)C
InChIInChI=1S/C30H38F3N5OS/c1-6-36-14-8-10-21(38(4)5)9-7-11-22(19-12-13-20(17-34)24(31)15-19)29(40)23-16-25(35)28(27(33)26(23)32)37-18-30(2,3)39/h6-7,11-13,15-16,21,36-37,39-40H,1,8-10,14,18,35H2,2-5H3/b11-7+,29-22+
InChIKeyNZZBCCLLSAPREG-SBCHMTNLSA-N
MW573.73 g/mol
LogP5.93
Rot. Bonds14

About 4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile

4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile (PubChem CID 174165935) has the molecular formula C30H38F3N5OS and a molecular weight of 573.73 g/mol. Its IUPAC name is 4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile
PubChem CID174165935
Molecular FormulaC30H38F3N5OS
Molecular Weight573.73 g/mol
Exact Mass573.27
IUPAC Name4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile
SMILESC=CNCCCC(C/C=C/C(=C(\S)c1cc(N)c(NCC(C)(C)O)c(F)c1F)c1ccc(C#N)c(F)c1)N(C)C
InChIInChI=1S/C30H38F3N5OS/c1-6-36-14-8-10-21(38(4)5)9-7-11-22(19-12-13-20(17-34)24(31)15-19)29(40)23-16-25(35)28(27(33)26(23)32)37-18-30(2,3)39/h6-7,11-13,15-16,21,36-37,39-40H,1,8-10,14,18,35H2,2-5H3/b11-7+,29-22+
InChIKeyNZZBCCLLSAPREG-SBCHMTNLSA-N
XLogP5.93
TPSA97.34 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.73
LogP ≤ 55.93
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-[(6E,8E)-4-amino-8-(4-cyano-3-fluorophenyl)-3-fluoro-9-(3-fluoro-4-hydroxyphenyl)-9-sulfanylnona-6,8-dienyl]formamide
CID 174169161
4-[(3E,5E,7E)-9-amino-7-[(Z)-2-(2,2-dimethylpropylamino)ethenyl]-3,6-dimethyldeca-1,3,5,7,9-pentaen-5-yl]-2-fluorobenzonitrile
CID 174165801
4-[(Z)-1-amino-2-[2,2-diaminoethyl(methyl)amino]ethenyl]-2-fluorobenzonitrile
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4-[(1E,3E)-1-[4-amino-3-(methyliminomethyl)phenyl]-1-(methylamino)penta-1,3-dien-2-yl]-2-fluorobenzonitrile
CID 166907783
2-fluoro-4-(3-hydroxybutylamino)benzonitrile
CID 115367592
4-cyano-3-fluoro-N-propylbenzamide
CID 91191816
2-amino-5-(4-methylpentylamino)benzonitrile
CID 115499455
2,3-difluoro-5-(2-hydroxypropan-2-yl)benzonitrile
CID 131467093
N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide
CID 174168752
4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166039
2-fluoro-4-(1-hydroxybut-3-enyl)benzonitrile
CID 18009111
3-[(4-cyano-3-fluorophenyl)methyl]-1,1-dimethylurea
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Frequently Asked Questions

What is the IUPAC name of 4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile (CID 174165935) is 4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile is C=CNCCCC(C/C=C/C(=C(\S)c1cc(N)c(NCC(C)(C)O)c(F)c1F)c1ccc(C#N)c(F)c1)N(C)C.
What is the InChIKey of 4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile?
The InChIKey is NZZBCCLLSAPREG-SBCHMTNLSA-N. The full InChI is InChI=1S/C30H38F3N5OS/c1-6-36-14-8-10-21(38(4)5)9-7-11-22(19-12-13-20(17-34)24(31)15-19)29(40)23-16-25(35)28(27(33)26(23)32)37-18-30(2,3)39/h6-7,11-13,15-16,21,36-37,39-40H,1,8-10,14,18,35H2,2-5H3/b11-7+,29-22+.
What are the key properties of 4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile?
4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile has a molecular weight of 573.73 g/mol, XLogP of 5.93, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1E,3E)-1-[5-amino-2,3-difluoro-4-[(2-hydroxy-2-methylpropyl)amino]phenyl]-6-(dimethylamino)-9-(ethenylamino)-1-sulfanylnona-1,3-dien-2-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174165935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).