bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate)

C74H86F2N28O16S4 — CID 159706252

About bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate)

bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate) (PubChem CID 159706252) has the molecular formula C74H86F2N28O16S4 and a molecular weight of 1789.95 g/mol. Its IUPAC name is bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate).

Molecular Properties

• Compound Name: bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate)
• PubChem CID: 159706252
• Molecular Formula: C74H86F2N28O16S4
• Molecular Weight: 1789.95 g/mol
• Exact Mass: 1788.56
• IUPAC Name: bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate)
• SMILES: Cc1cnc(C)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)cn3)nnn2C)c1.Cc1cnc(C)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)cn3)nnn2C)c1.Cc1cnc(F)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)cn3)nnn2C)c1.Cc1cnc(F)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)cn3)nnn2C)c1
• InChI: InChI=1S/2C19H23N7O4S.2C18H20FN7O4S/c2*1-11-8-15(12(2)20-9-11)13(3)30-19(27)22-18-17(23-25-26(18)4)16-7-6-14(10-21-16)24-31(5,28)29;2*1-10-7-13(16(19)21-8-10)11(2)30-18(27)22-17-15(23-25-26(17)3)14-6-5-12(9-20-14)24-31(4,28)29/h2*6-10,13,24H,1-5H3,(H,22,27);2*5-9,11,24H,1-4H3,(H,22,27)/t2*13-;2*11-/m1111/s1
• InChIKey: MYGDEBUSJHVTAO-ZGHTVWFKSA-N
• XLogP: 9.94
• TPSA: 563.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 36
• Rotatable Bonds: 24
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1789.95
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	36

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 bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate)?

The IUPAC name of bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate) (CID 159706252) is bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate).

What is the SMILES notation for bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate)?

The canonical SMILES for bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate) is Cc1cnc(C)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)cn3)nnn2C)c1.Cc1cnc(C)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)cn3)nnn2C)c1.Cc1cnc(F)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)cn3)nnn2C)c1.Cc1cnc(F)c([C@@H](C)OC(=O)Nc2c(-c3ccc(NS(C)(=O)=O)cn3)nnn2C)c1.

What is the InChIKey of bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate)?

The InChIKey is MYGDEBUSJHVTAO-ZGHTVWFKSA-N. The full InChI is InChI=1S/2C19H23N7O4S.2C18H20FN7O4S/c2*1-11-8-15(12(2)20-9-11)13(3)30-19(27)22-18-17(23-25-26(18)4)16-7-6-14(10-21-16)24-31(5,28)29;2*1-10-7-13(16(19)21-8-10)11(2)30-18(27)22-17-15(23-25-26(17)3)14-6-5-12(9-20-14)24-31(4,28)29/h2*6-10,13,24H,1-5H3,(H,22,27);2*5-9,11,24H,1-4H3,(H,22,27)/t2*13-;2*11-/m1111/s1.

What are the key properties of bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate)?

bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate) has a molecular weight of 1789.95 g/mol, XLogP of 9.94, 24 rotatable bonds, 8 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis([(1R)-1-(2,5-dimethyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate);bis([(1R)-1-(2-fluoro-5-methyl-3-pyridinyl)ethyl] N-[5-[5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]carbamate) is sourced from PubChem (CID 159706252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).