N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide

C19H14BrClF3N3O2 — CID 176620205

IUPACN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCC(F)(F)C3)cc(Br)cc21
InChIInChI=1S/C19H14BrClF3N3O2/c20-9-5-12-15(14(6-9)25-18(29)27-4-3-19(23,24)8-27)16(26-17(12)28)11-7-10(22)1-2-13(11)21/h1-2,5-7,16H,3-4,8H2,(H,25,29)(H,26,28)
InChIKeyYMZDYTLXTCBIMH-UHFFFAOYSA-N
MW488.69 g/mol
LogP4.95
Rot. Bonds2

About N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide

N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide (PubChem CID 176620205) has the molecular formula C19H14BrClF3N3O2 and a molecular weight of 488.69 g/mol. Its IUPAC name is N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide.

Molecular Properties

Compound NameN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide
PubChem CID176620205
Molecular FormulaC19H14BrClF3N3O2
Molecular Weight488.69 g/mol
Exact Mass486.99
IUPAC NameN-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide
SMILESO=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCC(F)(F)C3)cc(Br)cc21
InChIInChI=1S/C19H14BrClF3N3O2/c20-9-5-12-15(14(6-9)25-18(29)27-4-3-19(23,24)8-27)16(26-17(12)28)11-7-10(22)1-2-13(11)21/h1-2,5-7,16H,3-4,8H2,(H,25,29)(H,26,28)
InChIKeyYMZDYTLXTCBIMH-UHFFFAOYSA-N
XLogP4.95
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.69
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide?
The IUPAC name of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide (CID 176620205) is N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide.
What is the SMILES notation for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide?
The canonical SMILES for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide is O=C1NC(c2cc(F)ccc2Cl)c2c(NC(=O)N3CCC(F)(F)C3)cc(Br)cc21.
What is the InChIKey of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide?
The InChIKey is YMZDYTLXTCBIMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrClF3N3O2/c20-9-5-12-15(14(6-9)25-18(29)27-4-3-19(23,24)8-27)16(26-17(12)28)11-7-10(22)1-2-13(11)21/h1-2,5-7,16H,3-4,8H2,(H,25,29)(H,26,28).
What are the key properties of N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide?
N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide has a molecular weight of 488.69 g/mol, XLogP of 4.95, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-bromo-3-(2-chloro-5-fluorophenyl)-1-oxo-2,3-dihydroisoindol-4-yl]-3,3-difluoropyrrolidine-1-carboxamide is sourced from PubChem (CID 176620205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).