4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine

C64H66Br2FN11O5 — CID 158187954

IUPAC4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine
SMILESBrc1ccc(CN2CCN(c3ccncc3)CC2)cc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)cc3)CC(=O)NC1=O)C2.O=Cc1ccc(Br)cc1.c1cc(N2CCNCC2)ccn1
InChIInChI=1S/C32H30FN5O4.C16H18BrN3.C9H13N3.C7H5BrO/c1-42-26-7-6-24-20-38(30(40)28(24)29(26)33)21-32(18-27(39)35-31(32)41)11-8-22-2-4-23(5-3-22)19-36-14-16-37(17-15-36)25-9-12-34-13-10-25;17-15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)16-5-7-18-8-6-16;1-3-10-4-2-9(1)12-7-5-11-6-8-12;8-7-3-1-6(5-9)2-4-7/h2-7,9-10,12-13H,14-21H2,1H3,(H,35,39,41);1-8H,9-13H2;1-4,11H,5-8H2;1-5H/t32-;;;/m1.../s1
InChIKeyFZJKQUSQVOYFJN-WWGCBABUSA-N
MW1248.11 g/mol
LogP8.51
Rot. Bonds11

About 4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine

4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine (PubChem CID 158187954) has the molecular formula C64H66Br2FN11O5 and a molecular weight of 1248.11 g/mol. Its IUPAC name is 4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine
PubChem CID158187954
Molecular FormulaC64H66Br2FN11O5
Molecular Weight1248.11 g/mol
Exact Mass1245.36
IUPAC Name4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine
SMILESBrc1ccc(CN2CCN(c3ccncc3)CC2)cc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)cc3)CC(=O)NC1=O)C2.O=Cc1ccc(Br)cc1.c1cc(N2CCNCC2)ccn1
InChIInChI=1S/C32H30FN5O4.C16H18BrN3.C9H13N3.C7H5BrO/c1-42-26-7-6-24-20-38(30(40)28(24)29(26)33)21-32(18-27(39)35-31(32)41)11-8-22-2-4-23(5-3-22)19-36-14-16-37(17-15-36)25-9-12-34-13-10-25;17-15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)16-5-7-18-8-6-16;1-3-10-4-2-9(1)12-7-5-11-6-8-12;8-7-3-1-6(5-9)2-4-7/h2-7,9-10,12-13H,14-21H2,1H3,(H,35,39,41);1-8H,9-13H2;1-4,11H,5-8H2;1-5H/t32-;;;/m1.../s1
InChIKeyFZJKQUSQVOYFJN-WWGCBABUSA-N
XLogP8.51
TPSA159.68 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001248.11
LogP ≤ 58.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine?
The IUPAC name of 4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine (CID 158187954) is 4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine.
What is the SMILES notation for 4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine?
The canonical SMILES for 4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine is Brc1ccc(CN2CCN(c3ccncc3)CC2)cc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)cc3)CC(=O)NC1=O)C2.O=Cc1ccc(Br)cc1.c1cc(N2CCNCC2)ccn1.
What is the InChIKey of 4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine?
The InChIKey is FZJKQUSQVOYFJN-WWGCBABUSA-N. The full InChI is InChI=1S/C32H30FN5O4.C16H18BrN3.C9H13N3.C7H5BrO/c1-42-26-7-6-24-20-38(30(40)28(24)29(26)33)21-32(18-27(39)35-31(32)41)11-8-22-2-4-23(5-3-22)19-36-14-16-37(17-15-36)25-9-12-34-13-10-25;17-15-3-1-14(2-4-15)13-19-9-11-20(12-10-19)16-5-7-18-8-6-16;1-3-10-4-2-9(1)12-7-5-11-6-8-12;8-7-3-1-6(5-9)2-4-7/h2-7,9-10,12-13H,14-21H2,1H3,(H,35,39,41);1-8H,9-13H2;1-4,11H,5-8H2;1-5H/t32-;;;/m1.../s1.
What are the key properties of 4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine?
4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine has a molecular weight of 1248.11 g/mol, XLogP of 8.51, 11 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromobenzaldehyde;1-[(4-bromophenyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[4-[(4-pyridin-4-ylpiperazin-1-yl)methyl]phenyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine is sourced from PubChem (CID 158187954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).