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

C20H20BrF2N3O2 — CID 142466199

IUPACtert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc[nH]c2cc1Br
InChIInChI=1S/C20H20BrF2N3O2/c1-20(2,3)28-19(27)26-17(8-11-6-12(22)9-13(23)7-11)18-14(21)10-16-15(25-18)4-5-24-16/h4-7,9-10,17,24H,8H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyBVKGXLJNYQVHOZ-KRWDZBQOSA-N
MW452.30 g/mol
LogP5.41
Rot. Bonds4

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

tert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate (PubChem CID 142466199) has the molecular formula C20H20BrF2N3O2 and a molecular weight of 452.30 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
PubChem CID142466199
Molecular FormulaC20H20BrF2N3O2
Molecular Weight452.30 g/mol
Exact Mass451.07
IUPAC Nametert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc[nH]c2cc1Br
InChIInChI=1S/C20H20BrF2N3O2/c1-20(2,3)28-19(27)26-17(8-11-6-12(22)9-13(23)7-11)18-14(21)10-16-15(25-18)4-5-24-16/h4-7,9-10,17,24H,8H2,1-3H3,(H,26,27)/t17-/m0/s1
InChIKeyBVKGXLJNYQVHOZ-KRWDZBQOSA-N
XLogP5.41
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.30
LogP ≤ 55.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate (CID 142466199) is tert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate is CC(C)(C)OC(=O)N[C@@H](Cc1cc(F)cc(F)c1)c1nc2cc[nH]c2cc1Br.
What is the InChIKey of tert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
The InChIKey is BVKGXLJNYQVHOZ-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H20BrF2N3O2/c1-20(2,3)28-19(27)26-17(8-11-6-12(22)9-13(23)7-11)18-14(21)10-16-15(25-18)4-5-24-16/h4-7,9-10,17,24H,8H2,1-3H3,(H,26,27)/t17-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate?
tert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate has a molecular weight of 452.30 g/mol, XLogP of 5.41, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-(6-bromo-1H-pyrrolo[3,2-b]pyridin-5-yl)-2-(3,5-difluorophenyl)ethyl]carbamate is sourced from PubChem (CID 142466199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).