[1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate

C22H21BrF2N2O4S — CID 175075921

About [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate

[1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate (PubChem CID 175075921) has the molecular formula C22H21BrF2N2O4S and a molecular weight of 527.39 g/mol. Its IUPAC name is [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate.

Molecular Properties

• Compound Name: [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate
• PubChem CID: 175075921
• Molecular Formula: C22H21BrF2N2O4S
• Molecular Weight: 527.39 g/mol
• Exact Mass: 526.04
• IUPAC Name: [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate
• SMILES: CC(C)(C#Cc1ccc(Br)c(C(Cc2cc(F)cc(F)c2)OC(N)=O)n1)S(=O)(=O)C1CC1
• InChI: InChI=1S/C22H21BrF2N2O4S/c1-22(2,32(29,30)17-4-5-17)8-7-16-3-6-18(23)20(27-16)19(31-21(26)28)11-13-9-14(24)12-15(25)10-13/h3,6,9-10,12,17,19H,4-5,11H2,1-2H3,(H2,26,28)
• InChIKey: XXJIFWKUGOEGDU-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.39
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate?

The IUPAC name of [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate (CID 175075921) is [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate.

What is the SMILES notation for [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate?

The canonical SMILES for [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate is CC(C)(C#Cc1ccc(Br)c(C(Cc2cc(F)cc(F)c2)OC(N)=O)n1)S(=O)(=O)C1CC1.

What is the InChIKey of [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate?

The InChIKey is XXJIFWKUGOEGDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BrF2N2O4S/c1-22(2,32(29,30)17-4-5-17)8-7-16-3-6-18(23)20(27-16)19(31-21(26)28)11-13-9-14(24)12-15(25)10-13/h3,6,9-10,12,17,19H,4-5,11H2,1-2H3,(H2,26,28).

What are the key properties of [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate?

[1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate has a molecular weight of 527.39 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)ethyl] carbamate is sourced from PubChem (CID 175075921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).