[(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate

C99H110Cl5FN28O20S5 — CID 157335452

About [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate

[(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (PubChem CID 157335452) has the molecular formula C99H110Cl5FN28O20S5 and a molecular weight of 2368.74 g/mol. Its IUPAC name is [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

Molecular Properties

• Compound Name: [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• PubChem CID: 157335452
• Molecular Formula: C99H110Cl5FN28O20S5
• Molecular Weight: 2368.74 g/mol
• Exact Mass: 2364.55
• IUPAC Name: [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate
• SMILES: Cc1cncc(C(C)OC(=O)Cc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1Cl.Cc1nc(-c2nnn(C)c2CC(=O)OC(C)c2ccccc2Cl)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2CC(=O)OC(C)c2ccnc(C)c2Cl)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2CC(=O)OC(C)c2ncccc2Cl)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)ccc2Cl)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C20H21ClFN5O4S.2C20H23ClN6O4S.C20H22ClN5O4S.C19H21ClN6O4S/c1-11-16(25-32(4,29)30)7-8-17(23-11)20-18(27(3)26-24-20)10-19(28)31-12(2)14-9-13(22)5-6-15(14)21;1-11-9-22-10-14(19(11)21)13(3)31-18(28)8-17-20(24-26-27(17)4)16-7-6-15(12(2)23-16)25-32(5,29)30;1-11-15(25-32(5,29)30)6-7-16(23-11)20-17(27(4)26-24-20)10-18(28)31-13(3)14-8-9-22-12(2)19(14)21;1-12-16(24-31(4,28)29)9-10-17(22-12)20-18(26(3)25-23-20)11-19(27)30-13(2)14-7-5-6-8-15(14)21;1-11-14(24-31(4,28)29)7-8-15(22-11)19-16(26(3)25-23-19)10-17(27)30-12(2)18-13(20)6-5-9-21-18/h5-9,12,25H,10H2,1-4H3;6-7,9-10,13,25H,8H2,1-5H3;6-9,13,25H,10H2,1-5H3;5-10,13,24H,11H2,1-4H3;5-9,12,24H,10H2,1-4H3/t12-;;;;/m1..../s1
• InChIKey: BFUAUFFBDPBYGZ-HHUWXINPSA-N
• XLogP: 14.23
• TPSA: 619.02 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 43
• Rotatable Bonds: 35
• Heavy Atoms: 158
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2368.74
LogP ≤ 5	14.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The IUPAC name of [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate (CID 157335452) is [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate.

What is the SMILES notation for [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The canonical SMILES for [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is Cc1cncc(C(C)OC(=O)Cc2c(-c3ccc(NS(C)(=O)=O)c(C)n3)nnn2C)c1Cl.Cc1nc(-c2nnn(C)c2CC(=O)OC(C)c2ccccc2Cl)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2CC(=O)OC(C)c2ccnc(C)c2Cl)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2CC(=O)OC(C)c2ncccc2Cl)ccc1NS(C)(=O)=O.Cc1nc(-c2nnn(C)c2CC(=O)O[C@H](C)c2cc(F)ccc2Cl)ccc1NS(C)(=O)=O.

What is the InChIKey of [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

The InChIKey is BFUAUFFBDPBYGZ-HHUWXINPSA-N. The full InChI is InChI=1S/C20H21ClFN5O4S.2C20H23ClN6O4S.C20H22ClN5O4S.C19H21ClN6O4S/c1-11-16(25-32(4,29)30)7-8-17(23-11)20-18(27(3)26-24-20)10-19(28)31-12(2)14-9-13(22)5-6-15(14)21;1-11-9-22-10-14(19(11)21)13(3)31-18(28)8-17-20(24-26-27(17)4)16-7-6-15(12(2)23-16)25-32(5,29)30;1-11-15(25-32(5,29)30)6-7-16(23-11)20-17(27(4)26-24-20)10-18(28)31-13(3)14-8-9-22-12(2)19(14)21;1-12-16(24-31(4,28)29)9-10-17(22-12)20-18(26(3)25-23-20)11-19(27)30-13(2)14-7-5-6-8-15(14)21;1-11-14(24-31(4,28)29)7-8-15(22-11)19-16(26(3)25-23-19)10-17(27)30-12(2)18-13(20)6-5-9-21-18/h5-9,12,25H,10H2,1-4H3;6-7,9-10,13,25H,8H2,1-5H3;6-9,13,25H,10H2,1-5H3;5-10,13,24H,11H2,1-4H3;5-9,12,24H,10H2,1-4H3/t12-;;;;/m1..../s1.

What are the key properties of [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate?

[(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate has a molecular weight of 2368.74 g/mol, XLogP of 14.23, 35 rotatable bonds, 5 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R)-1-(2-chloro-5-fluorophenyl)ethyl] 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-methyl-4-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(4-chloro-5-methyl-3-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(2-chlorophenyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate;1-(3-chloro-2-pyridinyl)ethyl 2-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]acetate is sourced from PubChem (CID 157335452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).