2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol

C44H50F4N6O3S — CID 168958791

IUPAC2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
SMILESCCn1c2ccc(CNCC/C(N)=C/N(N)CCCOc3ccc(OCc4ccc(F)c(C(F)(F)F)c4)c(CNCCO)c3)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C44H50F4N6O3S/c1-3-54-40-11-6-30(20-37(40)36-9-7-32(23-41(36)54)43-19-29(2)28-58-43)24-51-14-13-34(49)26-53(50)16-4-18-56-35-8-12-42(33(22-35)25-52-15-17-55)57-27-31-5-10-39(45)38(21-31)44(46,47)48/h5-12,19-23,26,28,51-52,55H,3-4,13-18,24-25,27,49-50H2,1-2H3/b34-26-
InChIKeyLFHWSJHNVFYUHZ-CLIDGEQKSA-N
MW818.98 g/mol
LogP8.59
Rot. Bonds20

About 2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol

2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol (PubChem CID 168958791) has the molecular formula C44H50F4N6O3S and a molecular weight of 818.98 g/mol. Its IUPAC name is 2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol.

Molecular Properties

Compound Name2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
PubChem CID168958791
Molecular FormulaC44H50F4N6O3S
Molecular Weight818.98 g/mol
Exact Mass818.36
IUPAC Name2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol
SMILESCCn1c2ccc(CNCC/C(N)=C/N(N)CCCOc3ccc(OCc4ccc(F)c(C(F)(F)F)c4)c(CNCCO)c3)cc2c2ccc(-c3cc(C)cs3)cc21
InChIInChI=1S/C44H50F4N6O3S/c1-3-54-40-11-6-30(20-37(40)36-9-7-32(23-41(36)54)43-19-29(2)28-58-43)24-51-14-13-34(49)26-53(50)16-4-18-56-35-8-12-42(33(22-35)25-52-15-17-55)57-27-31-5-10-39(45)38(21-31)44(46,47)48/h5-12,19-23,26,28,51-52,55H,3-4,13-18,24-25,27,49-50H2,1-2H3/b34-26-
InChIKeyLFHWSJHNVFYUHZ-CLIDGEQKSA-N
XLogP8.59
TPSA122.96 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.98
LogP ≤ 58.59
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The IUPAC name of 2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol (CID 168958791) is 2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol.
What is the SMILES notation for 2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The canonical SMILES for 2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol is CCn1c2ccc(CNCC/C(N)=C/N(N)CCCOc3ccc(OCc4ccc(F)c(C(F)(F)F)c4)c(CNCCO)c3)cc2c2ccc(-c3cc(C)cs3)cc21.
What is the InChIKey of 2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
The InChIKey is LFHWSJHNVFYUHZ-CLIDGEQKSA-N. The full InChI is InChI=1S/C44H50F4N6O3S/c1-3-54-40-11-6-30(20-37(40)36-9-7-32(23-41(36)54)43-19-29(2)28-58-43)24-51-14-13-34(49)26-53(50)16-4-18-56-35-8-12-42(33(22-35)25-52-15-17-55)57-27-31-5-10-39(45)38(21-31)44(46,47)48/h5-12,19-23,26,28,51-52,55H,3-4,13-18,24-25,27,49-50H2,1-2H3/b34-26-.
What are the key properties of 2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol?
2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol has a molecular weight of 818.98 g/mol, XLogP of 8.59, 20 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[3-[amino-[(Z)-2-amino-4-[[9-ethyl-7-(4-methylthiophen-2-yl)carbazol-3-yl]methylamino]but-1-enyl]amino]propoxy]-2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]phenyl]methylamino]ethanol is sourced from PubChem (CID 168958791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).