tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate

C28H31BrFN7O2 — CID 25152770

IUPACtert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cncc(F)c5)CC4)c3[nH]2)cc1
InChIInChI=1S/C28H31BrFN7O2/c1-28(2,3)39-27(38)33-14-18-4-6-20(7-5-18)25-34-23-24(22(29)16-32-26(23)35-25)37-10-8-36(9-11-37)17-19-12-21(30)15-31-13-19/h4-7,12-13,15-16H,8-11,14,17H2,1-3H3,(H,33,38)(H,32,34,35)
InChIKeyPLWRWPYXVPYEIV-UHFFFAOYSA-N
MW596.51 g/mol
LogP5.27
Rot. Bonds6

About tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate

tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate (PubChem CID 25152770) has the molecular formula C28H31BrFN7O2 and a molecular weight of 596.51 g/mol. Its IUPAC name is tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate
PubChem CID25152770
Molecular FormulaC28H31BrFN7O2
Molecular Weight596.51 g/mol
Exact Mass595.17
IUPAC Nametert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cncc(F)c5)CC4)c3[nH]2)cc1
InChIInChI=1S/C28H31BrFN7O2/c1-28(2,3)39-27(38)33-14-18-4-6-20(7-5-18)25-34-23-24(22(29)16-32-26(23)35-25)37-10-8-36(9-11-37)17-19-12-21(30)15-31-13-19/h4-7,12-13,15-16H,8-11,14,17H2,1-3H3,(H,33,38)(H,32,34,35)
InChIKeyPLWRWPYXVPYEIV-UHFFFAOYSA-N
XLogP5.27
TPSA99.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.51
LogP ≤ 55.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate (CID 25152770) is tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1ccc(-c2nc3ncc(Br)c(N4CCN(Cc5cncc(F)c5)CC4)c3[nH]2)cc1.
What is the InChIKey of tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate?
The InChIKey is PLWRWPYXVPYEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31BrFN7O2/c1-28(2,3)39-27(38)33-14-18-4-6-20(7-5-18)25-34-23-24(22(29)16-32-26(23)35-25)37-10-8-36(9-11-37)17-19-12-21(30)15-31-13-19/h4-7,12-13,15-16H,8-11,14,17H2,1-3H3,(H,33,38)(H,32,34,35).
What are the key properties of tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate?
tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate has a molecular weight of 596.51 g/mol, XLogP of 5.27, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[6-bromo-7-[4-[(5-fluoro-3-pyridinyl)methyl]piperazin-1-yl]-1H-imidazo[4,5-b]pyridin-2-yl]phenyl]methyl]carbamate is sourced from PubChem (CID 25152770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).