methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

C42H37BrF2N4O4 — CID 158811422

IUPACmethyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILESC=CCCn1c(Br)c(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC.COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c2n1CCC2C
InChIInChI=1S/C21H18BrFN2O2.C21H19FN2O2/c1-3-4-13-25-19(21(26)27-2)17(14-5-7-16(23)8-6-14)18(20(25)22)15-9-11-24-12-10-15;1-13-9-12-24-19(13)17(15-7-10-23-11-8-15)18(20(24)21(25)26-2)14-3-5-16(22)6-4-14/h3,5-12H,1,4,13H2,2H3;3-8,10-11,13H,9,12H2,1-2H3
InChIKeyIUSWAIGTUHCAOH-UHFFFAOYSA-N
MW779.68 g/mol
LogP10.13
Rot. Bonds9

About methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate

methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (PubChem CID 158811422) has the molecular formula C42H37BrF2N4O4 and a molecular weight of 779.68 g/mol. Its IUPAC name is methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
PubChem CID158811422
Molecular FormulaC42H37BrF2N4O4
Molecular Weight779.68 g/mol
Exact Mass778.20
IUPAC Namemethyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate
SMILESC=CCCn1c(Br)c(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC.COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c2n1CCC2C
InChIInChI=1S/C21H18BrFN2O2.C21H19FN2O2/c1-3-4-13-25-19(21(26)27-2)17(14-5-7-16(23)8-6-14)18(20(25)22)15-9-11-24-12-10-15;1-13-9-12-24-19(13)17(15-7-10-23-11-8-15)18(20(24)21(25)26-2)14-3-5-16(22)6-4-14/h3,5-12H,1,4,13H2,2H3;3-8,10-11,13H,9,12H2,1-2H3
InChIKeyIUSWAIGTUHCAOH-UHFFFAOYSA-N
XLogP10.13
TPSA88.24 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.68
LogP ≤ 510.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate with MolForge

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Related Compounds

5-Bromo-3-(4-fluorophenyl)-1-methyl-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 16062218
Methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988427
Ethyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988441
3-(4-Fluorophenyl)-1-methyl-5-[3-(4-morpholinyl)propyl]-4-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid ethyl ester
CID 59988448
6-(4-Fluorophenyl)-2,3-dihydro-1-methyl-7-(4-pyridinyl)-1H-pyrrolizine-5-carboxylic acid methyl ester
CID 59988466
Methyl 3-(4-fluorophenyl)-1-methyl-4,5-dipyridin-4-ylpyrrole-2-carboxylate
CID 59988488
Ethyl 5-bromo-3-(3,4-difluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988492
Tert-butyl 5-bromo-3-(4-fluorophenyl)-1-methyl-4-pyridin-4-ylpyrrole-2-carboxylate
CID 59988509
5-Bromo-4-(4-fluorophenyl)-1-methyl-3-(4-pyridinyl)-1H-pyrrole-2-carboxylic acid methyl ester
CID 59988513
Methyl 10-bromo-7-[(4-fluorophenyl)-(oxan-4-yl)methyl]-3-methyl-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
CID 155166440
Methyl 3-benzyl-10-bromo-7-[(3-fluoro-2-pyridinyl)-(oxan-4-yl)methyl]-3,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),4,9,11-pentaene-4-carboxylate
CID 155662240
Methyl 5-bromo-1-methyl-4-phenyl-3-pyridin-4-ylpyrrole-2-carboxylate
CID 142878928

Frequently Asked Questions

What is the IUPAC name of methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The IUPAC name of methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate (CID 158811422) is methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate.
What is the SMILES notation for methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The canonical SMILES for methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is C=CCCn1c(Br)c(-c2ccncc2)c(-c2ccc(F)cc2)c1C(=O)OC.COC(=O)c1c(-c2ccc(F)cc2)c(-c2ccncc2)c2n1CCC2C.
What is the InChIKey of methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
The InChIKey is IUSWAIGTUHCAOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18BrFN2O2.C21H19FN2O2/c1-3-4-13-25-19(21(26)27-2)17(14-5-7-16(23)8-6-14)18(20(25)22)15-9-11-24-12-10-15;1-13-9-12-24-19(13)17(15-7-10-23-11-8-15)18(20(24)21(25)26-2)14-3-5-16(22)6-4-14/h3,5-12H,1,4,13H2,2H3;3-8,10-11,13H,9,12H2,1-2H3.
What are the key properties of methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate?
methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate has a molecular weight of 779.68 g/mol, XLogP of 10.13, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-bromo-1-but-3-enyl-3-(4-fluorophenyl)-4-pyridin-4-ylpyrrole-2-carboxylate;methyl 2-(4-fluorophenyl)-7-methyl-1-pyridin-4-yl-6,7-dihydro-5H-pyrrolizine-3-carboxylate is sourced from PubChem (CID 158811422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).