[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C81H88Cl2F5N23O16S4 — CID 160957708

About [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 160957708) has the molecular formula C81H88Cl2F5N23O16S4 and a molecular weight of 1933.90 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• PubChem CID: 160957708
• Molecular Formula: C81H88Cl2F5N23O16S4
• Molecular Weight: 1933.90 g/mol
• Exact Mass: 1931.50
• IUPAC Name: [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• SMILES: CCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2Cl)ccc1NS(C)(=O)=O.CCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2F)ccc1NS(C)(=O)=O.C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)c(C(F)F)n2)nnn1C)c1ccccc1.C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)c(C3CC3)n2)nnn1C)c1cccnc1Cl
• InChI: InChI=1S/C21H23ClN6O4S.C20H22ClFN6O4S.C20H22F2N6O4S.C20H21F2N5O4S/c1-12(14-5-4-10-23-21(14)22)32-18(29)11-17-20(25-27-28(17)2)15-8-9-16(26-33(3,30)31)19(24-15)13-6-7-13;1-5-14-15(26-33(4,30)31)6-7-16(24-14)19-17(28(3)27-25-19)9-18(29)32-11(2)13-8-12(22)10-23-20(13)21;1-5-14-15(26-33(4,30)31)6-7-16(24-14)19-17(28(3)27-25-19)9-18(29)32-11(2)13-8-12(21)10-23-20(13)22;1-12(13-7-5-4-6-8-13)31-17(28)11-16-18(24-26-27(16)2)14-9-10-15(25-32(3,29)30)19(23-14)20(21)22/h4-5,8-10,12-13,26H,6-7,11H2,1-3H3;2*6-8,10-11,26H,5,9H2,1-4H3;4-10,12,20,25H,11H2,1-3H3/t12-;2*11-;12-/m1111/s1
• InChIKey: SWPMEZIYQNPTFD-BPFXUOORSA-N
• XLogP: 11.23
• TPSA: 502.95 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 35
• Rotatable Bonds: 32
• Heavy Atoms: 131
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1933.90
LogP ≤ 5	11.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 160957708) is [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate is CCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2Cl)ccc1NS(C)(=O)=O.CCc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)cnc2F)ccc1NS(C)(=O)=O.C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)c(C(F)F)n2)nnn1C)c1ccccc1.C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)c(C3CC3)n2)nnn1C)c1cccnc1Cl.

What is the InChIKey of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The InChIKey is SWPMEZIYQNPTFD-BPFXUOORSA-N. The full InChI is InChI=1S/C21H23ClN6O4S.C20H22ClFN6O4S.C20H22F2N6O4S.C20H21F2N5O4S/c1-12(14-5-4-10-23-21(14)22)32-18(29)11-17-20(25-27-28(17)2)15-8-9-16(26-33(3,30)31)19(24-15)13-6-7-13;1-5-14-15(26-33(4,30)31)6-7-16(24-14)19-17(28(3)27-25-19)9-18(29)32-11(2)13-8-12(22)10-23-20(13)21;1-5-14-15(26-33(4,30)31)6-7-16(24-14)19-17(28(3)27-25-19)9-18(29)32-11(2)13-8-12(21)10-23-20(13)22;1-12(13-7-5-4-6-8-13)31-17(28)11-16-18(24-26-27(16)2)14-9-10-15(25-32(3,29)30)19(23-14)20(21)22/h4-5,8-10,12-13,26H,6-7,11H2,1-3H3;2*6-8,10-11,26H,5,9H2,1-4H3;4-10,12,20,25H,11H2,1-3H3/t12-;2*11-;12-/m1111/s1.

What are the key properties of [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

[(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 1933.90 g/mol, XLogP of 11.23, 32 rotatable bonds, 4 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-5-fluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-cyclopropyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-(2,5-difluoro-3-pyridinyl)ethyl] 2-[5-[6-ethyl-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;[(1R)-1-phenylethyl] 2-[5-[6-(difluoromethyl)-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 160957708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).