[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate

C22H18Cl2F3N3O5S — CID 167374330

IUPAC[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCOc1nc(-c2cccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C22H18Cl2F3N3O5S/c1-34-21-17(11-30-9-12(31)10-30)28-8-16(29-21)15-6-2-4-13(19(15)23)14-5-3-7-18(20(14)24)35-36(32,33)22(25,26)27/h2-8,12,31H,9-11H2,1H3
InChIKeyZMWQBUAAVWOWQV-UHFFFAOYSA-N
MW564.37 g/mol
LogP4.53
Rot. Bonds7

About [2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate

[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate (PubChem CID 167374330) has the molecular formula C22H18Cl2F3N3O5S and a molecular weight of 564.37 g/mol. Its IUPAC name is [2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate.

Molecular Properties

Compound Name[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate
PubChem CID167374330
Molecular FormulaC22H18Cl2F3N3O5S
Molecular Weight564.37 g/mol
Exact Mass563.03
IUPAC Name[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate
SMILESCOc1nc(-c2cccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3Cl)c2Cl)cnc1CN1CC(O)C1
InChIInChI=1S/C22H18Cl2F3N3O5S/c1-34-21-17(11-30-9-12(31)10-30)28-8-16(29-21)15-6-2-4-13(19(15)23)14-5-3-7-18(20(14)24)35-36(32,33)22(25,26)27/h2-8,12,31H,9-11H2,1H3
InChIKeyZMWQBUAAVWOWQV-UHFFFAOYSA-N
XLogP4.53
TPSA101.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.37
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 [2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate?
The IUPAC name of [2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate (CID 167374330) is [2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate.
What is the SMILES notation for [2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate?
The canonical SMILES for [2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate is COc1nc(-c2cccc(-c3cccc(OS(=O)(=O)C(F)(F)F)c3Cl)c2Cl)cnc1CN1CC(O)C1.
What is the InChIKey of [2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate?
The InChIKey is ZMWQBUAAVWOWQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Cl2F3N3O5S/c1-34-21-17(11-30-9-12(31)10-30)28-8-16(29-21)15-6-2-4-13(19(15)23)14-5-3-7-18(20(14)24)35-36(32,33)22(25,26)27/h2-8,12,31H,9-11H2,1H3.
What are the key properties of [2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate?
[2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate has a molecular weight of 564.37 g/mol, XLogP of 4.53, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-3-[2-chloro-3-[5-[(3-hydroxyazetidin-1-yl)methyl]-6-methoxypyrazin-2-yl]phenyl]phenyl] trifluoromethanesulfonate is sourced from PubChem (CID 167374330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).