N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid

C38H38Br2ClF3N16O12S3 — CID 161010780

About N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid

N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid (PubChem CID 161010780) has the molecular formula C38H38Br2ClF3N16O12S3 and a molecular weight of 1259.28 g/mol. Its IUPAC name is N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid.

Molecular Properties

• Compound Name: N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid
• PubChem CID: 161010780
• Molecular Formula: C38H38Br2ClF3N16O12S3
• Molecular Weight: 1259.28 g/mol
• Exact Mass: 1256.00
• IUPAC Name: N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid
• SMILES: CS(=O)(=O)Nc1ccc(Br)nc1F.C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)c(F)n2)nnn1C)c1cccnc1Cl.Cn1nnc(-c2ccc(NS(C)(=O)=O)c(F)n2)c1C(=O)O.Cn1nnc(Br)c1C(=O)O
• InChI: InChI=1S/C18H18ClFN6O4S.C10H10FN5O4S.C6H6BrFN2O2S.C4H4BrN3O2/c1-10(11-5-4-8-21-17(11)19)30-15(27)9-14-16(23-25-26(14)2)12-6-7-13(18(20)22-12)24-31(3,28)29;1-16-8(10(17)18)7(13-15-16)5-3-4-6(9(11)12-5)14-21(2,19)20;1-13(11,12)10-4-2-3-5(7)9-6(4)8;1-8-2(4(9)10)3(5)6-7-8/h4-8,10,24H,9H2,1-3H3;3-4,14H,1-2H3,(H,17,18);2-3,10H,1H3;1H3,(H,9,10)/t10-;;;/m1.../s1
• InChIKey: TXCHCLQQJGIWFP-FYBBWCNBSA-N
• XLogP: 4.00
• TPSA: 383.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 23
• Rotatable Bonds: 14
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1259.28
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid?

The IUPAC name of N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid (CID 161010780) is N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid.

What is the SMILES notation for N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid?

The canonical SMILES for N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid is CS(=O)(=O)Nc1ccc(Br)nc1F.C[C@@H](OC(=O)Cc1c(-c2ccc(NS(C)(=O)=O)c(F)n2)nnn1C)c1cccnc1Cl.Cn1nnc(-c2ccc(NS(C)(=O)=O)c(F)n2)c1C(=O)O.Cn1nnc(Br)c1C(=O)O.

What is the InChIKey of N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid?

The InChIKey is TXCHCLQQJGIWFP-FYBBWCNBSA-N. The full InChI is InChI=1S/C18H18ClFN6O4S.C10H10FN5O4S.C6H6BrFN2O2S.C4H4BrN3O2/c1-10(11-5-4-8-21-17(11)19)30-15(27)9-14-16(23-25-26(14)2)12-6-7-13(18(20)22-12)24-31(3,28)29;1-16-8(10(17)18)7(13-15-16)5-3-4-6(9(11)12-5)14-21(2,19)20;1-13(11,12)10-4-2-3-5(7)9-6(4)8;1-8-2(4(9)10)3(5)6-7-8/h4-8,10,24H,9H2,1-3H3;3-4,14H,1-2H3,(H,17,18);2-3,10H,1H3;1H3,(H,9,10)/t10-;;;/m1.../s1.

What are the key properties of N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid?

N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid has a molecular weight of 1259.28 g/mol, XLogP of 4.00, 14 rotatable bonds, 5 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for N-(6-bromo-2-fluoro-3-pyridinyl)methanesulfonamide;5-bromo-3-methyltriazole-4-carboxylic acid;[(1R)-1-(2-chloro-3-pyridinyl)ethyl] 2-[5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazol-4-yl]acetate;5-[6-fluoro-5-(methanesulfonamido)-2-pyridinyl]-3-methyltriazole-4-carboxylic acid is sourced from PubChem (CID 161010780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).