[3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate

C23H21BrFN5O2 — CID 142797353

IUPAC[3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1cccc(Cc2cnc3ncc(-c4ccc(Br)c(F)c4)nn23)c1
InChIInChI=1S/C23H21BrFN5O2/c1-23(2,3)28-22(31)32-17-6-4-5-14(10-17)9-16-12-26-21-27-13-20(29-30(16)21)15-7-8-18(24)19(25)11-15/h4-8,10-13H,9H2,1-3H3,(H,28,31)
InChIKeyXBMGFPFBDOPDBA-UHFFFAOYSA-N
MW498.36 g/mol
LogP5.17
Rot. Bonds4

About [3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate

[3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate (PubChem CID 142797353) has the molecular formula C23H21BrFN5O2 and a molecular weight of 498.36 g/mol. Its IUPAC name is [3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate
PubChem CID142797353
Molecular FormulaC23H21BrFN5O2
Molecular Weight498.36 g/mol
Exact Mass497.09
IUPAC Name[3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)Oc1cccc(Cc2cnc3ncc(-c4ccc(Br)c(F)c4)nn23)c1
InChIInChI=1S/C23H21BrFN5O2/c1-23(2,3)28-22(31)32-17-6-4-5-14(10-17)9-16-12-26-21-27-13-20(29-30(16)21)15-7-8-18(24)19(25)11-15/h4-8,10-13H,9H2,1-3H3,(H,28,31)
InChIKeyXBMGFPFBDOPDBA-UHFFFAOYSA-N
XLogP5.17
TPSA81.41 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.36
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]benzoyl]amino]-3,3-dimethylbutanoic acid
CID 77243604
[3-(4-methylpent-1-ynyl)phenyl] N-tert-butylcarbamate
CID 66629162
(3-bromo-2,6-difluorophenyl) N-tert-butylcarbamate
CID 174652511
(3-ethynylphenyl) N-tert-butylcarbamate
CID 174589897
2-fluoro-4-[7-[[3-[[2-[4-(hydroxymethyl)piperidin-1-yl]acetyl]amino]quinolin-6-yl]methyl]imidazo[1,2-b][1,2,4]triazin-2-yl]-N-methylbenzamide
CID 172510422
trans-(1S,2S)-2-[[[2-fluoro-4-[7-(quinolin-6-ylmethyl)imidazo[1,2-b][1,2,4]triazin-2-yl]phenyl]-hydroxymethyl]amino]cyclopentan-1-ol
CID 166562842
5-bromo-2,4-difluoro-N-[(3-propan-2-yloxyphenyl)methyl]aniline
CID 102853216
5-(4-bromophenyl)-N-[(3-methoxyphenyl)methyl]-1-methylimidazol-2-amine;oxalic acid
CID 126460429
(6-methylsulfanyl-3-pyridinyl) N-tert-butylcarbamate
CID 174617515
[3-(5-bromo-3-pyridinyl)phenyl]methyl N-tert-butylcarbamate
CID 174613945
2-[3-[2-(tert-butylamino)-2-oxoethoxy]phenyl]acetic acid
CID 61398227
1-bromo-4-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-fluorobenzene
CID 55224466

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate?
The IUPAC name of [3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate (CID 142797353) is [3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate.
What is the SMILES notation for [3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate?
The canonical SMILES for [3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate is CC(C)(C)NC(=O)Oc1cccc(Cc2cnc3ncc(-c4ccc(Br)c(F)c4)nn23)c1.
What is the InChIKey of [3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate?
The InChIKey is XBMGFPFBDOPDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrFN5O2/c1-23(2,3)28-22(31)32-17-6-4-5-14(10-17)9-16-12-26-21-27-13-20(29-30(16)21)15-7-8-18(24)19(25)11-15/h4-8,10-13H,9H2,1-3H3,(H,28,31).
What are the key properties of [3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate?
[3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate has a molecular weight of 498.36 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(4-bromo-3-fluorophenyl)imidazo[1,2-b][1,2,4]triazin-7-yl]methyl]phenyl] N-tert-butylcarbamate is sourced from PubChem (CID 142797353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).