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

C26H29BrF2N2O4S — CID 175453057

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

[1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl] carbamate (PubChem CID 175453057) has the molecular formula C26H29BrF2N2O4S and a molecular weight of 583.50 g/mol. Its IUPAC name is [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl] carbamate.

Molecular Properties

• Compound Name: [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl] carbamate
• PubChem CID: 175453057
• Molecular Formula: C26H29BrF2N2O4S
• Molecular Weight: 583.50 g/mol
• Exact Mass: 582.10
• IUPAC Name: [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl] carbamate
• SMILES: CC(C)(C)C(c1cc(F)cc(F)c1)C(OC(N)=O)c1nc(C#CC(C)(C)S(=O)(=O)C2CC2)ccc1Br
• InChI: InChI=1S/C26H29BrF2N2O4S/c1-25(2,3)21(15-12-16(28)14-17(29)13-15)23(35-24(30)32)22-20(27)9-6-18(31-22)10-11-26(4,5)36(33,34)19-7-8-19/h6,9,12-14,19,21,23H,7-8H2,1-5H3,(H2,30,32)
• InChIKey: MQHSWKUIKOZYDR-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 99.35 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.50
LogP ≤ 5	5.80
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)-3,3-dimethylbutyl] carbamate?

The IUPAC name of [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl] carbamate (CID 175453057) is [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl] carbamate.

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

The canonical SMILES for [1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl] carbamate is CC(C)(C)C(c1cc(F)cc(F)c1)C(OC(N)=O)c1nc(C#CC(C)(C)S(=O)(=O)C2CC2)ccc1Br.

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

The InChIKey is MQHSWKUIKOZYDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29BrF2N2O4S/c1-25(2,3)21(15-12-16(28)14-17(29)13-15)23(35-24(30)32)22-20(27)9-6-18(31-22)10-11-26(4,5)36(33,34)19-7-8-19/h6,9,12-14,19,21,23H,7-8H2,1-5H3,(H2,30,32).

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

[1-[3-bromo-6-(3-cyclopropylsulfonyl-3-methylbut-1-ynyl)-2-pyridinyl]-2-(3,5-difluorophenyl)-3,3-dimethylbutyl] carbamate has a molecular weight of 583.50 g/mol, XLogP of 5.80, 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)-3,3-dimethylbutyl] carbamate is sourced from PubChem (CID 175453057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).