tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate

C21H22BrF2N3O2 — CID 142466242

IUPACtert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCn1ccc2nc(C(Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)c(Br)cc21
InChIInChI=1S/C21H22BrF2N3O2/c1-21(2,3)29-20(28)26-17(9-12-7-13(23)10-14(24)8-12)19-15(22)11-18-16(25-19)5-6-27(18)4/h5-8,10-11,17H,9H2,1-4H3,(H,26,28)
InChIKeyISZUBKSGGOAJKO-UHFFFAOYSA-N
MW466.33 g/mol
LogP5.42
Rot. Bonds4

About tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate

tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 142466242) has the molecular formula C21H22BrF2N3O2 and a molecular weight of 466.33 g/mol. Its IUPAC name is tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID142466242
Molecular FormulaC21H22BrF2N3O2
Molecular Weight466.33 g/mol
Exact Mass465.09
IUPAC Nametert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCn1ccc2nc(C(Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)c(Br)cc21
InChIInChI=1S/C21H22BrF2N3O2/c1-21(2,3)29-20(28)26-17(9-12-7-13(23)10-14(24)8-12)19-15(22)11-18-16(25-19)5-6-27(18)4/h5-8,10-11,17H,9H2,1-4H3,(H,26,28)
InChIKeyISZUBKSGGOAJKO-UHFFFAOYSA-N
XLogP5.42
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.33
LogP ≤ 55.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate (CID 142466242) is tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate is Cn1ccc2nc(C(Cc3cc(F)cc(F)c3)NC(=O)OC(C)(C)C)c(Br)cc21.
What is the InChIKey of tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is ISZUBKSGGOAJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22BrF2N3O2/c1-21(2,3)29-20(28)26-17(9-12-7-13(23)10-14(24)8-12)19-15(22)11-18-16(25-19)5-6-27(18)4/h5-8,10-11,17H,9H2,1-4H3,(H,26,28).
What are the key properties of tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 466.33 g/mol, XLogP of 5.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(6-bromo-1-methylpyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 142466242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).