2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

C9H8BrF3N2O3 — CID 79795580

IUPAC2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cc(Br)c[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H8BrF3N2O3/c1-8(7(17)18,9(11,12)13)15-6(16)5-2-4(10)3-14-5/h2-3,14H,1H3,(H,15,16)(H,17,18)
InChIKeyHMQFZMSKURWMPP-UHFFFAOYSA-N
MW329.07 g/mol
LogP1.91
Rot. Bonds3

About 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid

2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (PubChem CID 79795580) has the molecular formula C9H8BrF3N2O3 and a molecular weight of 329.07 g/mol. Its IUPAC name is 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
PubChem CID79795580
Molecular FormulaC9H8BrF3N2O3
Molecular Weight329.07 g/mol
Exact Mass327.97
IUPAC Name2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
SMILESCC(NC(=O)c1cc(Br)c[nH]1)(C(=O)O)C(F)(F)F
InChIInChI=1S/C9H8BrF3N2O3/c1-8(7(17)18,9(11,12)13)15-6(16)5-2-4(10)3-14-5/h2-3,14H,1H3,(H,15,16)(H,17,18)
InChIKeyHMQFZMSKURWMPP-UHFFFAOYSA-N
XLogP1.91
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.07
LogP ≤ 51.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Related Compounds

3,3,3-trifluoro-2-methyl-2-(1H-pyrazole-4-carbonylamino)propanoic acid
CID 79796230
2-[(5-bromopyridine-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79793016
methyl 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-2-methylpentanoate
CID 43623906
4-bromo-N-(2-hydroxy-2-methylpropyl)-1H-pyrrole-2-carboxamide
CID 65111935
3,3,3-trifluoro-2-[(4-fluorobenzoyl)amino]-2-methylpropanoic acid
CID 79795980
2-[(3,5-difluorobenzoyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79796236
tert-butyl N-(4-bromo-1H-pyrrole-2-carbonyl)carbamate
CID 102470068
4-bromo-N-(4-hydroxy-2,2-dimethylbutyl)-1H-pyrrole-2-carboxamide
CID 103825097
2-benzamido-3,3,3-trifluoro-2-methylpropanoic acid
CID 79795990
4-bromo-N-methoxy-1H-pyrrole-2-carboxamide
CID 103608505
4-[(2-carboxy-1,1,1-trifluoropropan-2-yl)sulfamoyl]-1H-pyrrole-2-carboxylic acid
CID 167770557
4-bromo-N-(2-hydroxy-2-methylpentyl)-1H-pyrrole-2-carboxamide
CID 103712976

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The IUPAC name of 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid (CID 79795580) is 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid.
What is the SMILES notation for 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The canonical SMILES for 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is CC(NC(=O)c1cc(Br)c[nH]1)(C(=O)O)C(F)(F)F.
What is the InChIKey of 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
The InChIKey is HMQFZMSKURWMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BrF3N2O3/c1-8(7(17)18,9(11,12)13)15-6(16)5-2-4(10)3-14-5/h2-3,14H,1H3,(H,15,16)(H,17,18).
What are the key properties of 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid?
2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid has a molecular weight of 329.07 g/mol, XLogP of 1.91, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-1H-pyrrole-2-carbonyl)amino]-3,3,3-trifluoro-2-methylpropanoic acid is sourced from PubChem (CID 79795580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).