3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline

C26H32F3N5O — CID 139567507

IUPAC3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline
SMILESCC1Cc2c(ccc3c2nnn3C(C)(C)C)C(c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1
InChIInChI=1S/C26H32F3N5O/c1-15-9-19-18(5-6-22-24(19)31-32-34(22)26(2,3)4)25(30-15)23-20(28)10-17(11-21(23)29)35-8-7-33-13-16(12-27)14-33/h5-6,10-11,15-16,25,30H,7-9,12-14H2,1-4H3
InChIKeyKJKOMDMDALLRGG-UHFFFAOYSA-N
MW487.57 g/mol
LogP4.37
Rot. Bonds6

About 3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline

3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline (PubChem CID 139567507) has the molecular formula C26H32F3N5O and a molecular weight of 487.57 g/mol. Its IUPAC name is 3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline.

Molecular Properties

Compound Name3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline
PubChem CID139567507
Molecular FormulaC26H32F3N5O
Molecular Weight487.57 g/mol
Exact Mass487.26
IUPAC Name3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline
SMILESCC1Cc2c(ccc3c2nnn3C(C)(C)C)C(c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1
InChIInChI=1S/C26H32F3N5O/c1-15-9-19-18(5-6-22-24(19)31-32-34(22)26(2,3)4)25(30-15)23-20(28)10-17(11-21(23)29)35-8-7-33-13-16(12-27)14-33/h5-6,10-11,15-16,25,30H,7-9,12-14H2,1-4H3
InChIKeyKJKOMDMDALLRGG-UHFFFAOYSA-N
XLogP4.37
TPSA55.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.57
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-5-fluoro-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410549
(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 146603037
3-[(1S,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2,2-dimethylpropane-1,1-diol
CID 155475510
2-(2-aminopropyl)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-6-hydrazinyl-3-methyl-3,4-dihydro-1H-isoquinolin-5-amine
CID 139567498
(1R,3S)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-(2-fluoro-2-methylpropyl)-3-methyl-1,3,4,5-tetrahydropyrido[3,4-b]indole
CID 146559453
(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-ethyl-2-(2-fluoro-2-methylpropyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410625
(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-(oxetan-3-yl)-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410918
1-[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-methylpropan-1-one
CID 121410729
(2R)-2-[[(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]-3-fluoropropan-1-ol
CID 121410699
1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-2-methylsulfanyl-3,4,5,10-tetrahydro-1H-azepino[3,4-b]indole
CID 166844130
(6S,8R)-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-7-(2-methylpropyl)-3-trityl-8,9-dihydro-6H-[1,3]oxazolo[5,4-f]isoquinolin-2-one
CID 171743552
(1R,3R)-1-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-3-methyl-2-[(1-methylcyclobutyl)methyl]-1,3,4,9-tetrahydropyrido[3,4-b]indole
CID 121410735

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline?
The IUPAC name of 3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline (CID 139567507) is 3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline.
What is the SMILES notation for 3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline?
The canonical SMILES for 3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline is CC1Cc2c(ccc3c2nnn3C(C)(C)C)C(c2c(F)cc(OCCN3CC(CF)C3)cc2F)N1.
What is the InChIKey of 3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline?
The InChIKey is KJKOMDMDALLRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32F3N5O/c1-15-9-19-18(5-6-22-24(19)31-32-34(22)26(2,3)4)25(30-15)23-20(28)10-17(11-21(23)29)35-8-7-33-13-16(12-27)14-33/h5-6,10-11,15-16,25,30H,7-9,12-14H2,1-4H3.
What are the key properties of 3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline?
3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline has a molecular weight of 487.57 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-6-[2,6-difluoro-4-[2-[3-(fluoromethyl)azetidin-1-yl]ethoxy]phenyl]-8-methyl-6,7,8,9-tetrahydrotriazolo[4,5-f]isoquinoline is sourced from PubChem (CID 139567507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).