2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid

C25H21BrFN3O3 — CID 110165651

IUPAC2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid
SMILESCc1nc2cc(C(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2n1Cc1ccccc1
InChIInChI=1S/C25H21BrFN3O3/c1-16-28-22-11-18(8-10-23(22)30(16)13-17-5-3-2-4-6-17)25(33)29(15-24(31)32)14-19-7-9-20(26)12-21(19)27/h2-12H,13-15H2,1H3,(H,31,32)
InChIKeyMPUPJCSHWYQCKO-UHFFFAOYSA-N
MW510.36 g/mol
LogP5.02
Rot. Bonds7

About 2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid

2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid (PubChem CID 110165651) has the molecular formula C25H21BrFN3O3 and a molecular weight of 510.36 g/mol. Its IUPAC name is 2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid
PubChem CID110165651
Molecular FormulaC25H21BrFN3O3
Molecular Weight510.36 g/mol
Exact Mass509.08
IUPAC Name2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid
SMILESCc1nc2cc(C(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2n1Cc1ccccc1
InChIInChI=1S/C25H21BrFN3O3/c1-16-28-22-11-18(8-10-23(22)30(16)13-17-5-3-2-4-6-17)25(33)29(15-24(31)32)14-19-7-9-20(26)12-21(19)27/h2-12H,13-15H2,1H3,(H,31,32)
InChIKeyMPUPJCSHWYQCKO-UHFFFAOYSA-N
XLogP5.02
TPSA75.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.36
LogP ≤ 55.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid (CID 110165651) is 2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid is Cc1nc2cc(C(=O)N(CC(=O)O)Cc3ccc(Br)cc3F)ccc2n1Cc1ccccc1.
What is the InChIKey of 2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid?
The InChIKey is MPUPJCSHWYQCKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrFN3O3/c1-16-28-22-11-18(8-10-23(22)30(16)13-17-5-3-2-4-6-17)25(33)29(15-24(31)32)14-19-7-9-20(26)12-21(19)27/h2-12H,13-15H2,1H3,(H,31,32).
What are the key properties of 2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid?
2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid has a molecular weight of 510.36 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1-benzyl-2-methylbenzimidazole-5-carbonyl)-[(4-bromo-2-fluorophenyl)methyl]amino]acetic acid is sourced from PubChem (CID 110165651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).