4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile

C28H30F2N4S — CID 174166039

IUPAC4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESC=CNCCCC(N)Cc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N3CCCC3)c(F)c2)s1
InChIInChI=1S/C28H30F2N4S/c1-2-33-11-5-6-22(32)16-23-17-24(19-7-8-21(18-31)25(29)14-19)28(35-23)20-9-10-27(26(30)15-20)34-12-3-4-13-34/h2,7-10,14-15,17,22,33H,1,3-6,11-13,16,32H2
InChIKeyAPIKBNJWUCACTR-UHFFFAOYSA-N
MW492.64 g/mol
LogP6.22
Rot. Bonds10

About 4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile

4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile (PubChem CID 174166039) has the molecular formula C28H30F2N4S and a molecular weight of 492.64 g/mol. Its IUPAC name is 4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile.

Molecular Properties

Compound Name4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
PubChem CID174166039
Molecular FormulaC28H30F2N4S
Molecular Weight492.64 g/mol
Exact Mass492.22
IUPAC Name4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile
SMILESC=CNCCCC(N)Cc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N3CCCC3)c(F)c2)s1
InChIInChI=1S/C28H30F2N4S/c1-2-33-11-5-6-22(32)16-23-17-24(19-7-8-21(18-31)25(29)14-19)28(35-23)20-9-10-27(26(30)15-20)34-12-3-4-13-34/h2,7-10,14-15,17,22,33H,1,3-6,11-13,16,32H2
InChIKeyAPIKBNJWUCACTR-UHFFFAOYSA-N
XLogP6.22
TPSA65.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.64
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-(3-ethenyl-4-hydroxyphenyl)thiophen-2-yl]pentyl]formamide
CID 174168752
N-[4-amino-5-[4-(4-cyano-3-fluorophenyl)-5-[2-(2-hydroxy-2-methylpropyl)-1-oxo-3H-isoindol-5-yl]thiophen-2-yl]pentyl]formamide
CID 174169290
N-[4-amino-5-[5-[5-amino-4-[amino(oxan-3-yl)amino]-2,3-difluorophenyl]-4-(4-cyano-3-fluorophenyl)thiophen-2-yl]pentyl]formamide
CID 174169616
N-[4-amino-5-[4-(4-cyano-3-phosphanylphenyl)-5-[4-(3-hydroxy-3-methylazetidin-1-yl)phenyl]thiophen-2-yl]pentyl]formamide
CID 174169002
4-[2-[3-amino-4-(2,2-dimethylpropylamino)phenyl]-5-[3-(4-amino-5-methylpyrrolidin-2-yl)propyl]thiophen-3-yl]-2-fluorobenzonitrile
CID 174169102
4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)-5-formylthiophen-3-yl]-2-fluorobenzonitrile
CID 174166163
2-fluoro-4-[2-(3-fluoro-4-methoxyphenyl)-5-(piperidine-1-carbonyl)thiophen-3-yl]benzonitrile
CID 174166067
4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 171735132
5-(4-fluoro-5-formylthiophen-2-yl)-2-pyrrolidin-1-ylbenzonitrile
CID 89132073
2-fluoro-4-[5-formyl-2-[4-(3-hydroxy-3-methylazetidine-1-carbonyl)phenyl]thiophen-3-yl]benzonitrile
CID 174166292
3-fluoro-4-piperidin-1-ylbenzonitrile
CID 807896
4-[5-[(3R)-3-aminopiperidine-1-carbonyl]-2-(1,2-benzoxazol-5-yl)thiophen-3-yl]-2-fluorobenzonitrile
CID 174166015

Frequently Asked Questions

What is the IUPAC name of 4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The IUPAC name of 4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile (CID 174166039) is 4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile.
What is the SMILES notation for 4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The canonical SMILES for 4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile is C=CNCCCC(N)Cc1cc(-c2ccc(C#N)c(F)c2)c(-c2ccc(N3CCCC3)c(F)c2)s1.
What is the InChIKey of 4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
The InChIKey is APIKBNJWUCACTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F2N4S/c1-2-33-11-5-6-22(32)16-23-17-24(19-7-8-21(18-31)25(29)14-19)28(35-23)20-9-10-27(26(30)15-20)34-12-3-4-13-34/h2,7-10,14-15,17,22,33H,1,3-6,11-13,16,32H2.
What are the key properties of 4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile?
4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile has a molecular weight of 492.64 g/mol, XLogP of 6.22, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[2-amino-5-(ethenylamino)pentyl]-2-(3-fluoro-4-pyrrolidin-1-ylphenyl)thiophen-3-yl]-2-fluorobenzonitrile is sourced from PubChem (CID 174166039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).