3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid

C15H13BrF2N2O3 — CID 75400944

IUPAC3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1F)C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H13BrF2N2O3/c16-10-6-12(19-7-10)15(23)20(5-4-13(21)22)8-9-2-1-3-11(17)14(9)18/h1-3,6-7,19H,4-5,8H2,(H,21,22)
InChIKeyPQFOAOQLTYWKLE-UHFFFAOYSA-N
MW387.18 g/mol
LogP3.17
Rot. Bonds6

About 3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid

3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid (PubChem CID 75400944) has the molecular formula C15H13BrF2N2O3 and a molecular weight of 387.18 g/mol. Its IUPAC name is 3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid
PubChem CID75400944
Molecular FormulaC15H13BrF2N2O3
Molecular Weight387.18 g/mol
Exact Mass386.01
IUPAC Name3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid
SMILESO=C(O)CCN(Cc1cccc(F)c1F)C(=O)c1cc(Br)c[nH]1
InChIInChI=1S/C15H13BrF2N2O3/c16-10-6-12(19-7-10)15(23)20(5-4-13(21)22)8-9-2-1-3-11(17)14(9)18/h1-3,6-7,19H,4-5,8H2,(H,21,22)
InChIKeyPQFOAOQLTYWKLE-UHFFFAOYSA-N
XLogP3.17
TPSA73.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.18
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-[[(1R,5R)-bicyclo[3.1.0]hexane-6-carbonyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 124704203
3-[(2,3-difluorophenyl)methyl-[(3S)-oxolane-3-carbonyl]amino]propanoic acid
CID 124704329
3-[acetyl-[(2-fluorophenyl)methyl]amino]propanoic acid
CID 82044377
3-[(2,3-difluorophenyl)methyl-(oxane-4-carbonyl)amino]propanoic acid
CID 119212482
2-[2-[[(4-bromo-1H-pyrrole-2-carbonyl)amino]methyl]phenyl]acetic acid
CID 81318040
3-[(2,3-difluorophenyl)methyl-(2-oxo-3,4-dihydro-1H-quinoline-4-carbonyl)amino]propanoic acid
CID 119212465
3-[(2,3-difluorophenyl)methyl-[2-[(3R)-oxolan-3-yl]acetyl]amino]propanoic acid
CID 125151849
2-[(2-amino-2-oxoethyl)-(4-bromo-1H-pyrrole-2-carbonyl)amino]acetic acid
CID 107434512
3-[[(2R)-2-(2-chlorophenoxy)propanoyl]-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 124693217
3-[(2-fluorophenyl)methyl-(3-methylbut-2-enoyl)amino]propanoic acid
CID 82326205
3-[2-(3-cyanophenoxy)propanoyl-[(2,3-difluorophenyl)methyl]amino]propanoic acid
CID 119212483
3-[(2,3-difluorophenyl)methyl-[3-[(2R,5R)-5-methyloxolan-2-yl]propanoyl]amino]propanoic acid
CID 124689274

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
The IUPAC name of 3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid (CID 75400944) is 3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid.
What is the SMILES notation for 3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
The canonical SMILES for 3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid is O=C(O)CCN(Cc1cccc(F)c1F)C(=O)c1cc(Br)c[nH]1.
What is the InChIKey of 3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
The InChIKey is PQFOAOQLTYWKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13BrF2N2O3/c16-10-6-12(19-7-10)15(23)20(5-4-13(21)22)8-9-2-1-3-11(17)14(9)18/h1-3,6-7,19H,4-5,8H2,(H,21,22).
What are the key properties of 3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid?
3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid has a molecular weight of 387.18 g/mol, XLogP of 3.17, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-1H-pyrrole-2-carbonyl)-[(2,3-difluorophenyl)methyl]amino]propanoic acid is sourced from PubChem (CID 75400944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).