4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate

C113H106BClF11N23O14S — CID 160557666

IUPAC4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N1CC(c2nccnc2Cl)C1.CNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ccc(F)cc4n3)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ccc(F)cc4n3)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CNC2)cc1F.CNC(=O)c1ccc(B(O)O)cc1F.O=S(=O)(Oc1ccc2ccc(F)cc2n1)C(F)(F)F
InChIInChI=1S/2C24H19F2N5O.C20H23FN4O3.C15H15FN4O.C12H16ClN3O2.C10H5F4NO3S.C8H9BFNO3/c2*1-27-24(32)18-6-3-15(10-19(18)26)22-23(29-9-8-28-22)16-12-31(13-16)21-7-4-14-2-5-17(25)11-20(14)30-21;1-20(2,3)28-19(27)25-10-13(11-25)17-16(23-7-8-24-17)12-5-6-14(15(21)9-12)18(26)22-4;1-17-15(21)11-3-2-9(6-12(11)16)13-14(10-7-18-8-10)20-5-4-19-13;1-12(2,3)18-11(17)16-6-8(7-16)9-10(13)15-5-4-14-9;11-7-3-1-6-2-4-9(15-8(6)5-7)18-19(16,17)10(12,13)14;1-11-8(12)6-3-2-5(9(13)14)4-7(6)10/h2*2-11,16H,12-13H2,1H3,(H,27,32);5-9,13H,10-11H2,1-4H3,(H,22,26);2-6,10,18H,7-8H2,1H3,(H,17,21);4-5,8H,6-7H2,1-3H3;1-5H;2-4,13-14H,1H3,(H,11,12)
InChIKeyQYWYNKJPPICXIA-UHFFFAOYSA-N
MW2297.55 g/mol
LogP16.10
Rot. Bonds19

About 4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate

4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate (PubChem CID 160557666) has the molecular formula C113H106BClF11N23O14S and a molecular weight of 2297.55 g/mol. Its IUPAC name is 4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate.

Molecular Properties

Compound Name4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate
PubChem CID160557666
Molecular FormulaC113H106BClF11N23O14S
Molecular Weight2297.55 g/mol
Exact Mass2295.76
IUPAC Name4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate
SMILESCC(C)(C)OC(=O)N1CC(c2nccnc2Cl)C1.CNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ccc(F)cc4n3)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ccc(F)cc4n3)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CNC2)cc1F.CNC(=O)c1ccc(B(O)O)cc1F.O=S(=O)(Oc1ccc2ccc(F)cc2n1)C(F)(F)F
InChIInChI=1S/2C24H19F2N5O.C20H23FN4O3.C15H15FN4O.C12H16ClN3O2.C10H5F4NO3S.C8H9BFNO3/c2*1-27-24(32)18-6-3-15(10-19(18)26)22-23(29-9-8-28-22)16-12-31(13-16)21-7-4-14-2-5-17(25)11-20(14)30-21;1-20(2,3)28-19(27)25-10-13(11-25)17-16(23-7-8-24-17)12-5-6-14(15(21)9-12)18(26)22-4;1-17-15(21)11-3-2-9(6-12(11)16)13-14(10-7-18-8-10)20-5-4-19-13;1-12(2,3)18-11(17)16-6-8(7-16)9-10(13)15-5-4-14-9;11-7-3-1-6-2-4-9(15-8(6)5-7)18-19(16,17)10(12,13)14;1-11-8(12)6-3-2-5(9(13)14)4-7(6)10/h2*2-11,16H,12-13H2,1H3,(H,27,32);5-9,13H,10-11H2,1-4H3,(H,22,26);2-6,10,18H,7-8H2,1H3,(H,17,21);4-5,8H,6-7H2,1-3H3;1-5H;2-4,13-14H,1H3,(H,11,12)
InChIKeyQYWYNKJPPICXIA-UHFFFAOYSA-N
XLogP16.10
TPSA474.49 Ų
H-Bond Donors8
H-Bond Acceptors30
Rotatable Bonds19
Heavy Atoms164
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002297.55
LogP ≤ 516.10
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1030

Computed Properties (RDKit)

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

Analyze 4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate?
The IUPAC name of 4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate (CID 160557666) is 4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate.
What is the SMILES notation for 4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate?
The canonical SMILES for 4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate is CC(C)(C)OC(=O)N1CC(c2nccnc2Cl)C1.CNC(=O)c1ccc(-c2nccnc2C2CN(C(=O)OC(C)(C)C)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ccc(F)cc4n3)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CN(c3ccc4ccc(F)cc4n3)C2)cc1F.CNC(=O)c1ccc(-c2nccnc2C2CNC2)cc1F.CNC(=O)c1ccc(B(O)O)cc1F.O=S(=O)(Oc1ccc2ccc(F)cc2n1)C(F)(F)F.
What is the InChIKey of 4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate?
The InChIKey is QYWYNKJPPICXIA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C24H19F2N5O.C20H23FN4O3.C15H15FN4O.C12H16ClN3O2.C10H5F4NO3S.C8H9BFNO3/c2*1-27-24(32)18-6-3-15(10-19(18)26)22-23(29-9-8-28-22)16-12-31(13-16)21-7-4-14-2-5-17(25)11-20(14)30-21;1-20(2,3)28-19(27)25-10-13(11-25)17-16(23-7-8-24-17)12-5-6-14(15(21)9-12)18(26)22-4;1-17-15(21)11-3-2-9(6-12(11)16)13-14(10-7-18-8-10)20-5-4-19-13;1-12(2,3)18-11(17)16-6-8(7-16)9-10(13)15-5-4-14-9;11-7-3-1-6-2-4-9(15-8(6)5-7)18-19(16,17)10(12,13)14;1-11-8(12)6-3-2-5(9(13)14)4-7(6)10/h2*2-11,16H,12-13H2,1H3,(H,27,32);5-9,13H,10-11H2,1-4H3,(H,22,26);2-6,10,18H,7-8H2,1H3,(H,17,21);4-5,8H,6-7H2,1-3H3;1-5H;2-4,13-14H,1H3,(H,11,12).
What are the key properties of 4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate?
4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate has a molecular weight of 2297.55 g/mol, XLogP of 16.10, 19 rotatable bonds, 8 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(azetidin-3-yl)pyrazin-2-yl]-2-fluoro-N-methylbenzamide;tert-butyl 3-(3-chloropyrazin-2-yl)azetidine-1-carboxylate;tert-butyl 3-[3-[3-fluoro-4-(methylcarbamoyl)phenyl]pyrazin-2-yl]azetidine-1-carboxylate;bis(2-fluoro-4-[3-[1-(7-fluoroquinolin-2-yl)azetidin-3-yl]pyrazin-2-yl]-N-methylbenzamide);[3-fluoro-4-(methylcarbamoyl)phenyl]boronic acid;(7-fluoroquinolin-2-yl) trifluoromethanesulfonate is sourced from PubChem (CID 160557666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).