tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate

C25H24BrFN6O3 — CID 22965729

IUPACtert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate
SMILESCn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2nc(Br)c(NC(=O)CNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C25H24BrFN6O3/c1-25(2,3)36-24(35)29-13-17(34)30-22-21(26)31-19-18(14-9-11-28-12-10-14)20(33(4)23(19)32-22)15-5-7-16(27)8-6-15/h5-12H,13H2,1-4H3,(H,29,35)(H,30,32,34)
InChIKeyOYBGNLHQQGRPOU-UHFFFAOYSA-N
MW555.41 g/mol
LogP5.06
Rot. Bonds5

About tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate

tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate (PubChem CID 22965729) has the molecular formula C25H24BrFN6O3 and a molecular weight of 555.41 g/mol. Its IUPAC name is tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate
PubChem CID22965729
Molecular FormulaC25H24BrFN6O3
Molecular Weight555.41 g/mol
Exact Mass554.11
IUPAC Nametert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate
SMILESCn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2nc(Br)c(NC(=O)CNC(=O)OC(C)(C)C)nc21
InChIInChI=1S/C25H24BrFN6O3/c1-25(2,3)36-24(35)29-13-17(34)30-22-21(26)31-19-18(14-9-11-28-12-10-14)20(33(4)23(19)32-22)15-5-7-16(27)8-6-15/h5-12H,13H2,1-4H3,(H,29,35)(H,30,32,34)
InChIKeyOYBGNLHQQGRPOU-UHFFFAOYSA-N
XLogP5.06
TPSA111.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.41
LogP ≤ 55.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate with MolForge

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Related Compounds

{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}-(3-methoxypropyl)amine
CID 24746385
1-(azetidin-1-yl)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]ethanone
CID 44431993
2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-1-pyrrolidin-1-ylethanone
CID 44431994
(2S)-2-[[2-(4-fluorophenyl)-3-[2-[[(1S)-1-phenylethyl]amino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-7-yl]methyl-methylamino]-N,N-dimethylpropanamide
CID 44431995
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}propionamide
CID 44444862
Cyclopropanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444863
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}butyramide
CID 44444864
Cyclobutanecarboxylic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444865
Pentanoic acid {4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444866
Cyclopentanecarboxylic acid{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}amide
CID 44444867
N-{4-[7-dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}formamide
CID 44444870
{4-[7-Dimethylaminomethyl-2-(4-fluorophenyl)imidazo[1,2-a]pyridin-3-yl]pyrimidin-2-yl}carbamic acid methyl ester
CID 44444872

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate (CID 22965729) is tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate is Cn1c(-c2ccc(F)cc2)c(-c2ccncc2)c2nc(Br)c(NC(=O)CNC(=O)OC(C)(C)C)nc21.
What is the InChIKey of tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate?
The InChIKey is OYBGNLHQQGRPOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrFN6O3/c1-25(2,3)36-24(35)29-13-17(34)30-22-21(26)31-19-18(14-9-11-28-12-10-14)20(33(4)23(19)32-22)15-5-7-16(27)8-6-15/h5-12H,13H2,1-4H3,(H,29,35)(H,30,32,34).
What are the key properties of tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate?
tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate has a molecular weight of 555.41 g/mol, XLogP of 5.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-[[2-bromo-6-(4-fluorophenyl)-5-methyl-7-pyridin-4-ylpyrrolo[2,3-b]pyrazin-3-yl]amino]-2-oxoethyl]carbamate is sourced from PubChem (CID 22965729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).