(1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol

C23H22F5N3O3 — CID 165143981

IUPAC(1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol
SMILESNc1cc2c(CNC3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)c(F)cc([C@H](O)CO)c2cn1
InChIInChI=1S/C23H22F5N3O3/c24-19-2-1-12(5-18(19)23(26,27)28)34-13-3-11(4-13)30-9-17-14-7-22(29)31-8-16(14)15(6-20(17)25)21(33)10-32/h1-2,5-8,11,13,21,30,32-33H,3-4,9-10H2,(H2,29,31)/t11?,13?,21-/m1/s1
InChIKeyJYHHXYVBJCINHX-GOOOYXSNSA-N
MW483.44 g/mol
LogP3.84
Rot. Bonds7

About (1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol

(1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol (PubChem CID 165143981) has the molecular formula C23H22F5N3O3 and a molecular weight of 483.44 g/mol. Its IUPAC name is (1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol.

Molecular Properties

Compound Name(1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol
PubChem CID165143981
Molecular FormulaC23H22F5N3O3
Molecular Weight483.44 g/mol
Exact Mass483.16
IUPAC Name(1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol
SMILESNc1cc2c(CNC3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)c(F)cc([C@H](O)CO)c2cn1
InChIInChI=1S/C23H22F5N3O3/c24-19-2-1-12(5-18(19)23(26,27)28)34-13-3-11(4-13)30-9-17-14-7-22(29)31-8-16(14)15(6-20(17)25)21(33)10-32/h1-2,5-8,11,13,21,30,32-33H,3-4,9-10H2,(H2,29,31)/t11?,13?,21-/m1/s1
InChIKeyJYHHXYVBJCINHX-GOOOYXSNSA-N
XLogP3.84
TPSA100.63 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.44
LogP ≤ 53.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol with MolForge

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Related Compounds

1-[3-amino-5-[(cyclobutylamino)methyl]-6-fluoroisoquinolin-8-yl]ethane-1,2-diol
CID 165144190
tert-butyl N-[8-[[tert-butyl(dimethyl)silyl]oxymethyl]-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 165144249
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144194
3-[4-(2,2-difluorocyclopropyl)phenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine;1-[6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol;1-[6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]propane-1,3-diol;N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[3-fluoro-4-(trifluoromethyl)phenyl]methoxy]cyclobutan-1-amine;N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoro-λ4-sulfanyl)phenoxy]cyclobutan-1-amine;N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethoxy)phenoxy]cyclobutan-1-amine
CID 167542808
5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride
CID 167599482
[6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol
CID 167590264
3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144209
5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile
CID 165143817
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride
CID 167647029
3-[3-[(1R)-1,2-difluoroethyl]-4-fluorophenoxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 175786330
3-[4-fluoro-3-(trifluoromethyl)phenoxy]azetidine
CID 102747182
5-[4-fluoro-3-(trifluoromethyl)phenyl]pyrazin-2-amine
CID 107289625

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol?
The IUPAC name of (1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol (CID 165143981) is (1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol.
What is the SMILES notation for (1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol?
The canonical SMILES for (1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol is Nc1cc2c(CNC3CC(Oc4ccc(F)c(C(F)(F)F)c4)C3)c(F)cc([C@H](O)CO)c2cn1.
What is the InChIKey of (1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol?
The InChIKey is JYHHXYVBJCINHX-GOOOYXSNSA-N. The full InChI is InChI=1S/C23H22F5N3O3/c24-19-2-1-12(5-18(19)23(26,27)28)34-13-3-11(4-13)30-9-17-14-7-22(29)31-8-16(14)15(6-20(17)25)21(33)10-32/h1-2,5-8,11,13,21,30,32-33H,3-4,9-10H2,(H2,29,31)/t11?,13?,21-/m1/s1.
What are the key properties of (1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol?
(1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol has a molecular weight of 483.44 g/mol, XLogP of 3.84, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-amino-6-fluoro-5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]ethane-1,2-diol is sourced from PubChem (CID 165143981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).