5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine

C61H63Br2FN14O5 — CID 158717581

IUPAC5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine
SMILESBrc1ccc(CN2CCN(c3ccncc3)CC2)nc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)nc3)CC(=O)NC1=O)C2.O=Cc1ccc(Br)cn1.c1cc(N2CCNCC2)ccn1
InChIInChI=1S/C31H29FN6O4.C15H17BrN4.C9H13N3.C6H4BrNO/c1-42-25-5-3-22-18-38(29(40)27(22)28(25)32)20-31(16-26(39)35-30(31)41)9-6-21-2-4-23(34-17-21)19-36-12-14-37(15-13-36)24-7-10-33-11-8-24;16-13-1-2-14(18-11-13)12-19-7-9-20(10-8-19)15-3-5-17-6-4-15;1-3-10-4-2-9(1)12-7-5-11-6-8-12;7-5-1-2-6(4-9)8-3-5/h2-5,7-8,10-11,17H,12-16,18-20H2,1H3,(H,35,39,41);1-6,11H,7-10,12H2;1-4,11H,5-8H2;1-4H/t31-;;;/m1.../s1
InChIKeyIJMYLGDMKHOOTM-YEPRCSLYSA-N
MW1251.07 g/mol
LogP6.70
Rot. Bonds11

About 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine

5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine (PubChem CID 158717581) has the molecular formula C61H63Br2FN14O5 and a molecular weight of 1251.07 g/mol. Its IUPAC name is 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine.

Molecular Properties

Compound Name5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine
PubChem CID158717581
Molecular FormulaC61H63Br2FN14O5
Molecular Weight1251.07 g/mol
Exact Mass1248.35
IUPAC Name5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine
SMILESBrc1ccc(CN2CCN(c3ccncc3)CC2)nc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)nc3)CC(=O)NC1=O)C2.O=Cc1ccc(Br)cn1.c1cc(N2CCNCC2)ccn1
InChIInChI=1S/C31H29FN6O4.C15H17BrN4.C9H13N3.C6H4BrNO/c1-42-25-5-3-22-18-38(29(40)27(22)28(25)32)20-31(16-26(39)35-30(31)41)9-6-21-2-4-23(34-17-21)19-36-12-14-37(15-13-36)24-7-10-33-11-8-24;16-13-1-2-14(18-11-13)12-19-7-9-20(10-8-19)15-3-5-17-6-4-15;1-3-10-4-2-9(1)12-7-5-11-6-8-12;7-5-1-2-6(4-9)8-3-5/h2-5,7-8,10-11,17H,12-16,18-20H2,1H3,(H,35,39,41);1-6,11H,7-10,12H2;1-4,11H,5-8H2;1-4H/t31-;;;/m1.../s1
InChIKeyIJMYLGDMKHOOTM-YEPRCSLYSA-N
XLogP6.70
TPSA198.35 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds11
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001251.07
LogP ≤ 56.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine?
The IUPAC name of 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine (CID 158717581) is 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine.
What is the SMILES notation for 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine?
The canonical SMILES for 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine is Brc1ccc(CN2CCN(c3ccncc3)CC2)nc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCN(c5ccncc5)CC4)nc3)CC(=O)NC1=O)C2.O=Cc1ccc(Br)cn1.c1cc(N2CCNCC2)ccn1.
What is the InChIKey of 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine?
The InChIKey is IJMYLGDMKHOOTM-YEPRCSLYSA-N. The full InChI is InChI=1S/C31H29FN6O4.C15H17BrN4.C9H13N3.C6H4BrNO/c1-42-25-5-3-22-18-38(29(40)27(22)28(25)32)20-31(16-26(39)35-30(31)41)9-6-21-2-4-23(34-17-21)19-36-12-14-37(15-13-36)24-7-10-33-11-8-24;16-13-1-2-14(18-11-13)12-19-7-9-20(10-8-19)15-3-5-17-6-4-15;1-3-10-4-2-9(1)12-7-5-11-6-8-12;7-5-1-2-6(4-9)8-3-5/h2-5,7-8,10-11,17H,12-16,18-20H2,1H3,(H,35,39,41);1-6,11H,7-10,12H2;1-4,11H,5-8H2;1-4H/t31-;;;/m1.../s1.
What are the key properties of 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine?
5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine has a molecular weight of 1251.07 g/mol, XLogP of 6.70, 11 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromopyridine-2-carbaldehyde;1-[(5-bromo-2-pyridinyl)methyl]-4-pyridin-4-ylpiperazine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-[(4-pyridin-4-ylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione;1-pyridin-4-ylpiperazine is sourced from PubChem (CID 158717581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).