tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C30H30BrF2N3O7S — CID 137435308

About tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 137435308) has the molecular formula C30H30BrF2N3O7S and a molecular weight of 694.55 g/mol. Its IUPAC name is tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• PubChem CID: 137435308
• Molecular Formula: C30H30BrF2N3O7S
• Molecular Weight: 694.55 g/mol
• Exact Mass: 693.10
• IUPAC Name: tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
• SMILES: Cc1ccc(S(=O)(=O)n2cc(Br)c3c(Oc4c(F)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4F)ccnc32)cc1
• InChI: InChI=1S/C30H30BrF2N3O7S/c1-17-8-10-19(11-9-17)44(39,40)35-16-20(31)24-23(12-13-34-26(24)35)41-25-21(32)14-18(15-22(25)33)36(27(37)42-29(2,3)4)28(38)43-30(5,6)7/h8-16H,1-7H3
• InChIKey: HTUVNKKNDLJKBT-UHFFFAOYSA-N
• XLogP: 8.09
• TPSA: 117.03 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	694.55
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The IUPAC name of tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 137435308) is tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1ccc(S(=O)(=O)n2cc(Br)c3c(Oc4c(F)cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)cc4F)ccnc32)cc1.

What is the InChIKey of tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

The InChIKey is HTUVNKKNDLJKBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30BrF2N3O7S/c1-17-8-10-19(11-9-17)44(39,40)35-16-20(31)24-23(12-13-34-26(24)35)41-25-21(32)14-18(15-22(25)33)36(27(37)42-29(2,3)4)28(38)43-30(5,6)7/h8-16H,1-7H3.

What are the key properties of tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?

tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 694.55 g/mol, XLogP of 8.09, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[3-bromo-1-(4-methylphenyl)sulfonylpyrrolo[2,3-b]pyridin-4-yl]oxy-3,5-difluorophenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 137435308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).