5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

C55H53Br2F6N15O9S — CID 159074741

About 5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate

5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (PubChem CID 159074741) has the molecular formula C55H53Br2F6N15O9S and a molecular weight of 1373.99 g/mol. Its IUPAC name is 5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

Molecular Properties

• Compound Name: 5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• PubChem CID: 159074741
• Molecular Formula: C55H53Br2F6N15O9S
• Molecular Weight: 1373.99 g/mol
• Exact Mass: 1371.21
• IUPAC Name: 5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate
• SMILES: C[C@@H](O)c1cccc(F)c1F.Cc1nc(-c2nnn(C)c2C(=O)O)ccc1Br.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2F)ccc1Br.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2F)ccc1NS(C)(=O)=O
• InChI: InChI=1S/C19H20F2N6O4S.C18H16BrF2N5O2.C10H9BrN4O2.C8H8F2O/c1-10-14(25-32(4,29)30)8-9-15(22-10)17-18(27(3)26-24-17)23-19(28)31-11(2)12-6-5-7-13(20)16(12)21;1-9-12(19)7-8-14(22-9)16-17(26(3)25-24-16)23-18(27)28-10(2)11-5-4-6-13(20)15(11)21;1-5-6(11)3-4-7(12-5)8-9(10(16)17)15(2)14-13-8;1-5(11)6-3-2-4-7(9)8(6)10/h5-9,11,25H,1-4H3,(H,23,28);4-8,10H,1-3H3,(H,23,27);3-4H,1-2H3,(H,16,17);2-5,11H,1H3/t11-;10-;;5-/m11.1/s1
• InChIKey: KACKFLNISGLAQQ-NAYNKIPISA-N
• XLogP: 11.35
• TPSA: 311.16 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 88
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1373.99
LogP ≤ 5	11.35
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The IUPAC name of 5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate (CID 159074741) is 5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate.

What is the SMILES notation for 5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The canonical SMILES for 5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is C[C@@H](O)c1cccc(F)c1F.Cc1nc(-c2nnn(C)c2C(=O)O)ccc1Br.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2F)ccc1Br.Cc1nc(-c2nnn(C)c2NC(=O)O[C@H](C)c2cccc(F)c2F)ccc1NS(C)(=O)=O.

What is the InChIKey of 5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

The InChIKey is KACKFLNISGLAQQ-NAYNKIPISA-N. The full InChI is InChI=1S/C19H20F2N6O4S.C18H16BrF2N5O2.C10H9BrN4O2.C8H8F2O/c1-10-14(25-32(4,29)30)8-9-15(22-10)17-18(27(3)26-24-17)23-19(28)31-11(2)12-6-5-7-13(20)16(12)21;1-9-12(19)7-8-14(22-9)16-17(26(3)25-24-16)23-18(27)28-10(2)11-5-4-6-13(20)15(11)21;1-5-6(11)3-4-7(12-5)8-9(10(16)17)15(2)14-13-8;1-5(11)6-3-2-4-7(9)8(6)10/h5-9,11,25H,1-4H3,(H,23,28);4-8,10H,1-3H3,(H,23,27);3-4H,1-2H3,(H,16,17);2-5,11H,1H3/t11-;10-;;5-/m11.1/s1.

What are the key properties of 5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate?

5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate has a molecular weight of 1373.99 g/mol, XLogP of 11.35, 13 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazole-4-carboxylic acid;(1R)-1-(2,3-difluorophenyl)ethanol;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-(5-bromo-6-methyl-2-pyridinyl)-3-methyltriazol-4-yl]carbamate;[(1R)-1-(2,3-difluorophenyl)ethyl] N-[5-[5-(methanesulfonamido)-6-methyl-2-pyridinyl]-3-methyltriazol-4-yl]carbamate is sourced from PubChem (CID 159074741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).