3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane

C55H50Br2F4N4O8S — CID 142835271

IUPAC3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane
SMILESCCC.COC(=O)c1cc(N)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1.Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(NS(C)(=O)=O)cc(C(=O)O)c1
InChIInChI=1S/C26H21BrF2N2O5S.C26H21BrF2N2O3.C3H8/c1-15-3-7-24(31(15)21-10-17(26(32)33)9-20(13-21)30-37(2,34)35)22-11-18(27)5-8-25(22)36-14-16-4-6-19(28)12-23(16)29;1-15-3-7-24(31(15)21-10-17(26(32)33-2)9-20(30)13-21)22-11-18(27)5-8-25(22)34-14-16-4-6-19(28)12-23(16)29;1-3-2/h3-13,30H,14H2,1-2H3,(H,32,33);3-13H,14,30H2,1-2H3;3H2,1-2H3
InChIKeyOSJSNMIETINLGP-UHFFFAOYSA-N
MW1162.89 g/mol
LogP14.00
Rot. Bonds14

About 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane

3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane (PubChem CID 142835271) has the molecular formula C55H50Br2F4N4O8S and a molecular weight of 1162.89 g/mol. Its IUPAC name is 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane.

Molecular Properties

Compound Name3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane
PubChem CID142835271
Molecular FormulaC55H50Br2F4N4O8S
Molecular Weight1162.89 g/mol
Exact Mass1160.17
IUPAC Name3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane
SMILESCCC.COC(=O)c1cc(N)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1.Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(NS(C)(=O)=O)cc(C(=O)O)c1
InChIInChI=1S/C26H21BrF2N2O5S.C26H21BrF2N2O3.C3H8/c1-15-3-7-24(31(15)21-10-17(26(32)33)9-20(13-21)30-37(2,34)35)22-11-18(27)5-8-25(22)36-14-16-4-6-19(28)12-23(16)29;1-15-3-7-24(31(15)21-10-17(26(32)33-2)9-20(30)13-21)22-11-18(27)5-8-25(22)34-14-16-4-6-19(28)12-23(16)29;1-3-2/h3-13,30H,14H2,1-2H3,(H,32,33);3-13H,14,30H2,1-2H3;3H2,1-2H3
InChIKeyOSJSNMIETINLGP-UHFFFAOYSA-N
XLogP14.00
TPSA164.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001162.89
LogP ≤ 514.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane?
The IUPAC name of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane (CID 142835271) is 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane.
What is the SMILES notation for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane?
The canonical SMILES for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane is CCC.COC(=O)c1cc(N)cc(-n2c(C)ccc2-c2cc(Br)ccc2OCc2ccc(F)cc2F)c1.Cc1ccc(-c2cc(Br)ccc2OCc2ccc(F)cc2F)n1-c1cc(NS(C)(=O)=O)cc(C(=O)O)c1.
What is the InChIKey of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane?
The InChIKey is OSJSNMIETINLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21BrF2N2O5S.C26H21BrF2N2O3.C3H8/c1-15-3-7-24(31(15)21-10-17(26(32)33)9-20(13-21)30-37(2,34)35)22-11-18(27)5-8-25(22)36-14-16-4-6-19(28)12-23(16)29;1-15-3-7-24(31(15)21-10-17(26(32)33-2)9-20(30)13-21)22-11-18(27)5-8-25(22)34-14-16-4-6-19(28)12-23(16)29;1-3-2/h3-13,30H,14H2,1-2H3,(H,32,33);3-13H,14,30H2,1-2H3;3H2,1-2H3.
What are the key properties of 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane?
3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane has a molecular weight of 1162.89 g/mol, XLogP of 14.00, 14 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]-5-(methanesulfonamido)benzoic acid;methyl 3-amino-5-[2-[5-bromo-2-[(2,4-difluorophenyl)methoxy]phenyl]-5-methylpyrrol-1-yl]benzoate;propane is sourced from PubChem (CID 142835271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).