[6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol

C22H21F4N3O2 — CID 167590264

IUPAC[6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol
SMILESCc1cc2c(CNC3CC(Oc4ccnc(C(F)(F)F)c4)C3)c(F)cc(CO)c2cn1
InChIInChI=1S/C22H21F4N3O2/c1-12-4-17-18(9-28-12)13(11-30)5-20(23)19(17)10-29-14-6-16(7-14)31-15-2-3-27-21(8-15)22(24,25)26/h2-5,8-9,14,16,29-30H,6-7,10-11H2,1H3
InChIKeyIIKYTRVWVRVJQW-UHFFFAOYSA-N
MW435.42 g/mol
LogP4.29
Rot. Bonds6

About [6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol

[6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol (PubChem CID 167590264) has the molecular formula C22H21F4N3O2 and a molecular weight of 435.42 g/mol. Its IUPAC name is [6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol.

Molecular Properties

Compound Name[6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol
PubChem CID167590264
Molecular FormulaC22H21F4N3O2
Molecular Weight435.42 g/mol
Exact Mass435.16
IUPAC Name[6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol
SMILESCc1cc2c(CNC3CC(Oc4ccnc(C(F)(F)F)c4)C3)c(F)cc(CO)c2cn1
InChIInChI=1S/C22H21F4N3O2/c1-12-4-17-18(9-28-12)13(11-30)5-20(23)19(17)10-29-14-6-16(7-14)31-15-2-3-27-21(8-15)22(24,25)26/h2-5,8-9,14,16,29-30H,6-7,10-11H2,1H3
InChIKeyIIKYTRVWVRVJQW-UHFFFAOYSA-N
XLogP4.29
TPSA67.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.42
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol with MolForge

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Launch Full Analysis

Related Compounds

N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutan-1-amine;hydrochloride
CID 167647029
(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
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
(5-methylpyrazin-2-yl)-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]methanone
CID 163353329
3-[4-fluoro-3-(trifluoromethyl)phenoxy]-N-[(6-methylisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144194
3-[[6-chloro-5-(trifluoromethyl)-3-pyridinyl]oxy]-N-[(6-fluoroisoquinolin-5-yl)methyl]cyclobutan-1-amine
CID 165144209
N-[(6-fluoroisoquinolin-5-yl)methyl]-3-[3-(trifluoromethyl)phenoxy]cyclobutan-1-amine;hydrochloride
CID 167678955
5-[3-[(6-fluoroisoquinolin-5-yl)methylamino]cyclobutyl]oxy-2-(trifluoromethyl)benzonitrile
CID 165143817
5-[[[3-[4-fluoro-3-(trifluoromethyl)phenoxy]cyclobutyl]amino]methyl]isoquinolin-8-ol;hydrochloride
CID 167599482
2-(1H-indol-3-yl)-1-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 146080741
ethyl 2-[4-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclohexyl]propanoate
CID 121318815
2-cyclopropyl-1-[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]azetidin-1-yl]ethanone
CID 139028611

Frequently Asked Questions

What is the IUPAC name of [6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol?
The IUPAC name of [6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol (CID 167590264) is [6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol.
What is the SMILES notation for [6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol?
The canonical SMILES for [6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol is Cc1cc2c(CNC3CC(Oc4ccnc(C(F)(F)F)c4)C3)c(F)cc(CO)c2cn1.
What is the InChIKey of [6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol?
The InChIKey is IIKYTRVWVRVJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21F4N3O2/c1-12-4-17-18(9-28-12)13(11-30)5-20(23)19(17)10-29-14-6-16(7-14)31-15-2-3-27-21(8-15)22(24,25)26/h2-5,8-9,14,16,29-30H,6-7,10-11H2,1H3.
What are the key properties of [6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol?
[6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol has a molecular weight of 435.42 g/mol, XLogP of 4.29, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-fluoro-3-methyl-5-[[[3-[[2-(trifluoromethyl)-4-pyridinyl]oxy]cyclobutyl]amino]methyl]isoquinolin-8-yl]methanol is sourced from PubChem (CID 167590264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).