[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate

C29H29F6N3O3S — CID 166792316

IUPAC[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
SMILESCC1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1c1ccccc1
InChIInChI=1S/C29H29F6N3O3S/c1-18-12-19-13-23(41-42(39,40)29(33,34)35)8-9-24(19)28(38(18)22-6-3-2-4-7-22)27-25(31)14-20(15-26(27)32)36-21-16-37(17-21)11-5-10-30/h2-4,6-9,13-15,18,21,28,36H,5,10-12,16-17H2,1H3
InChIKeyWCOAAOGBSMJJEL-UHFFFAOYSA-N
MW613.62 g/mol
LogP6.19
Rot. Bonds9

About [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate

[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate (PubChem CID 166792316) has the molecular formula C29H29F6N3O3S and a molecular weight of 613.62 g/mol. Its IUPAC name is [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
PubChem CID166792316
Molecular FormulaC29H29F6N3O3S
Molecular Weight613.62 g/mol
Exact Mass613.18
IUPAC Name[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate
SMILESCC1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1c1ccccc1
InChIInChI=1S/C29H29F6N3O3S/c1-18-12-19-13-23(41-42(39,40)29(33,34)35)8-9-24(19)28(38(18)22-6-3-2-4-7-22)27-25(31)14-20(15-26(27)32)36-21-16-37(17-21)11-5-10-30/h2-4,6-9,13-15,18,21,28,36H,5,10-12,16-17H2,1H3
InChIKeyWCOAAOGBSMJJEL-UHFFFAOYSA-N
XLogP6.19
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.62
LogP ≤ 56.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?
The IUPAC name of [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate (CID 166792316) is [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate.
What is the SMILES notation for [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?
The canonical SMILES for [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate is CC1Cc2cc(OS(=O)(=O)C(F)(F)F)ccc2C(c2c(F)cc(NC3CN(CCCF)C3)cc2F)N1c1ccccc1.
What is the InChIKey of [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?
The InChIKey is WCOAAOGBSMJJEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29F6N3O3S/c1-18-12-19-13-23(41-42(39,40)29(33,34)35)8-9-24(19)28(38(18)22-6-3-2-4-7-22)27-25(31)14-20(15-26(27)32)36-21-16-37(17-21)11-5-10-30/h2-4,6-9,13-15,18,21,28,36H,5,10-12,16-17H2,1H3.
What are the key properties of [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate?
[1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate has a molecular weight of 613.62 g/mol, XLogP of 6.19, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[2,6-difluoro-4-[[1-(3-fluoropropyl)azetidin-3-yl]amino]phenyl]-3-methyl-2-phenyl-3,4-dihydro-1H-isoquinolin-6-yl] trifluoromethanesulfonate is sourced from PubChem (CID 166792316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).