methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate

C20H22BrF3N2O4 — CID 123638706

IUPACmethyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1CC(NC(=O)OC(C)(C)C)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C20H22BrF3N2O4/c1-19(2,3)30-18(28)25-20(17(23)24,13-10-12(21)7-8-14(13)22)11-26-9-5-6-15(26)16(27)29-4/h5-10,17H,11H2,1-4H3,(H,25,28)
InChIKeyXNOIMFJCYHYTDY-UHFFFAOYSA-N
MW491.30 g/mol
LogP4.86
Rot. Bonds6

About methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate

methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate (PubChem CID 123638706) has the molecular formula C20H22BrF3N2O4 and a molecular weight of 491.30 g/mol. Its IUPAC name is methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate
PubChem CID123638706
Molecular FormulaC20H22BrF3N2O4
Molecular Weight491.30 g/mol
Exact Mass490.07
IUPAC Namemethyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate
SMILESCOC(=O)c1cccn1CC(NC(=O)OC(C)(C)C)(c1cc(Br)ccc1F)C(F)F
InChIInChI=1S/C20H22BrF3N2O4/c1-19(2,3)30-18(28)25-20(17(23)24,13-10-12(21)7-8-14(13)22)11-26-9-5-6-15(26)16(27)29-4/h5-10,17H,11H2,1-4H3,(H,25,28)
InChIKeyXNOIMFJCYHYTDY-UHFFFAOYSA-N
XLogP4.86
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.30
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate with MolForge

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Related Compounds

methyl 3-[2-amino-2-(5-bromo-2-fluorophenyl)propyl]triazole-4-carboxylate
CID 121317223
[[(2R)-2-(5-bromo-2-fluorophenyl)-1,1-difluoro-4-methoxy-4-oxobutan-2-yl]amino]-tert-butyl-oxidosulfanium
CID 173487315
tert-butyl N-[2-(5-bromo-2-fluorophenoxy)ethyl]carbamate
CID 138986153
tert-butyl N-(4-bromo-2-fluorophenyl)carbamate
CID 22736228
tert-butyl N,N-bis[3-amino-2-(5-bromo-2-fluorophenyl)-1,1-difluoropropan-2-yl]carbamate
CID 88593909
tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-1-(1-cyanocyclopropyl)sulfonylpropan-2-yl]carbamate
CID 86715943
tert-butyl N-[3-[1-(5-bromo-2-fluorophenyl)ethylamino]propyl]carbamate
CID 103781125
tert-butyl N-[1-(5-bromo-2-fluorophenyl)-2-oxopropyl]carbamate
CID 66631756
ethyl (2R,3R)-2-fluoro-3-(2-fluorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126693356
tert-butyl N-[(2R)-2-(5-bromo-2-fluorophenyl)-6-[tert-butyl(dimethyl)silyl]oxy-3-(cyanomethylsulfanyl)hexan-2-yl]carbamate
CID 131743613
methyl (3R)-3-(2-fluorophenyl)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoate
CID 126734031
methyl 3-[(5-bromo-2-fluorophenyl)methyl]-2-methylimidazole-4-carboxylate
CID 65172736

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate?
The IUPAC name of methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate (CID 123638706) is methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate.
What is the SMILES notation for methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate?
The canonical SMILES for methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate is COC(=O)c1cccn1CC(NC(=O)OC(C)(C)C)(c1cc(Br)ccc1F)C(F)F.
What is the InChIKey of methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate?
The InChIKey is XNOIMFJCYHYTDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrF3N2O4/c1-19(2,3)30-18(28)25-20(17(23)24,13-10-12(21)7-8-14(13)22)11-26-9-5-6-15(26)16(27)29-4/h5-10,17H,11H2,1-4H3,(H,25,28).
What are the key properties of methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate?
methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate has a molecular weight of 491.30 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-[2-(5-bromo-2-fluorophenyl)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]pyrrole-2-carboxylate is sourced from PubChem (CID 123638706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).