methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate

C14H12BrFN2O3 — CID 60954679

IUPACmethyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C14H12BrFN2O3/c1-18-7-8(15)5-12(18)13(19)17-11-6-9(16)3-4-10(11)14(20)21-2/h3-7H,1-2H3,(H,17,19)
InChIKeyKNJDNZURNPMMEO-UHFFFAOYSA-N
MW355.16 g/mol
LogP2.97
Rot. Bonds3

About methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate

methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate (PubChem CID 60954679) has the molecular formula C14H12BrFN2O3 and a molecular weight of 355.16 g/mol. Its IUPAC name is methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate.

Molecular Properties

Compound Namemethyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate
PubChem CID60954679
Molecular FormulaC14H12BrFN2O3
Molecular Weight355.16 g/mol
Exact Mass354.00
IUPAC Namemethyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate
SMILESCOC(=O)c1ccc(F)cc1NC(=O)c1cc(Br)cn1C
InChIInChI=1S/C14H12BrFN2O3/c1-18-7-8(15)5-12(18)13(19)17-11-6-9(16)3-4-10(11)14(20)21-2/h3-7H,1-2H3,(H,17,19)
InChIKeyKNJDNZURNPMMEO-UHFFFAOYSA-N
XLogP2.97
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.16
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-({[2-(Methoxycarbonyl)phenyl]amino}carbonyl)-1-methylpyridinium
CID 837410
Methyl 4-[[2-(1-methyl-1H-pyrrol-2-yl)-2-oxoacetyl]amino]benzoate
CID 3248930
Ethyl 2-{[(5-bromo-3-pyridinyl)carbonyl]amino}benzoate
CID 835923
Methyl 1-[2-(4-fluoroanilino)-2-oxoethyl]indole-3-carboxylate
CID 3155671
Methyl 2-[(4-bromo-2-methylpyrazole-3-carbonyl)amino]benzoate
CID 5048348
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-3-yl)carbonyl]amino}benzoate
CID 994072
methyl 2-{[(4-bromo-1-ethyl-1H-pyrazol-5-yl)carbonyl]amino}benzoate
CID 2167889
Methyl 2-({oxo[(4-pyridinylmethyl)amino]acetyl}amino)benzoate
CID 1918640
Ethyl 2-{[({1-[(4-fluorophenyl)methyl]-1H-pyrrol-2-YL}methyl)carbamoyl]amino}benzoate
CID 16011714
Methyl 2-(pyridine-3-carbonylamino)benzoate
CID 40077
Methyl 2-(pyrazine-2-amido)benzoate
CID 868966
Methyl 2-{[(5-bromopyridin-3-yl)carbonyl]amino}benzoate
CID 720040

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate?
The IUPAC name of methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate (CID 60954679) is methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate.
What is the SMILES notation for methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate?
The canonical SMILES for methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate is COC(=O)c1ccc(F)cc1NC(=O)c1cc(Br)cn1C.
What is the InChIKey of methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate?
The InChIKey is KNJDNZURNPMMEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrFN2O3/c1-18-7-8(15)5-12(18)13(19)17-11-6-9(16)3-4-10(11)14(20)21-2/h3-7H,1-2H3,(H,17,19).
What are the key properties of methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate?
methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate has a molecular weight of 355.16 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(4-bromo-1-methylpyrrole-2-carbonyl)amino]-4-fluorobenzoate is sourced from PubChem (CID 60954679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).