methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate

C26H22BrFN4O4 — CID 69084922

IUPACmethyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2c(Br)ccc3nc(C(=O)NCc4ccc(F)c(C)c4)cn23)cc1
InChIInChI=1S/C26H22BrFN4O4/c1-15-11-17(5-9-20(15)28)13-29-24(33)21-14-32-22(31-21)10-8-19(27)23(32)25(34)30-12-16-3-6-18(7-4-16)26(35)36-2/h3-11,14H,12-13H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyULUXNTCTWCUDEH-UHFFFAOYSA-N
MW553.39 g/mol
LogP4.19
Rot. Bonds7

About methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate

methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate (PubChem CID 69084922) has the molecular formula C26H22BrFN4O4 and a molecular weight of 553.39 g/mol. Its IUPAC name is methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate
PubChem CID69084922
Molecular FormulaC26H22BrFN4O4
Molecular Weight553.39 g/mol
Exact Mass552.08
IUPAC Namemethyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)c2c(Br)ccc3nc(C(=O)NCc4ccc(F)c(C)c4)cn23)cc1
InChIInChI=1S/C26H22BrFN4O4/c1-15-11-17(5-9-20(15)28)13-29-24(33)21-14-32-22(31-21)10-8-19(27)23(32)25(34)30-12-16-3-6-18(7-4-16)26(35)36-2/h3-11,14H,12-13H2,1-2H3,(H,29,33)(H,30,34)
InChIKeyULUXNTCTWCUDEH-UHFFFAOYSA-N
XLogP4.19
TPSA101.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.39
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate?
The IUPAC name of methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate (CID 69084922) is methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)c2c(Br)ccc3nc(C(=O)NCc4ccc(F)c(C)c4)cn23)cc1.
What is the InChIKey of methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate?
The InChIKey is ULUXNTCTWCUDEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22BrFN4O4/c1-15-11-17(5-9-20(15)28)13-29-24(33)21-14-32-22(31-21)10-8-19(27)23(32)25(34)30-12-16-3-6-18(7-4-16)26(35)36-2/h3-11,14H,12-13H2,1-2H3,(H,29,33)(H,30,34).
What are the key properties of methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate?
methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate has a molecular weight of 553.39 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[[6-bromo-2-[(4-fluoro-3-methylphenyl)methylcarbamoyl]imidazo[1,2-a]pyridine-5-carbonyl]amino]methyl]benzoate is sourced from PubChem (CID 69084922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).