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

C44H46Br2FN7O5 — CID 159099984

IUPAC5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
SMILESBrc1ccc(CN2CCCCC2)nc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCCC4)nc3)CC(=O)NC1=O)C2.O=Cc1ccc(Br)cn1
InChIInChI=1S/C27H27FN4O4.C11H15BrN2.C6H4BrNO/c1-36-21-8-6-19-15-32(25(34)23(19)24(21)28)17-27(13-22(33)30-26(27)35)10-9-18-5-7-20(29-14-18)16-31-11-3-2-4-12-31;12-10-4-5-11(13-8-10)9-14-6-2-1-3-7-14;7-5-1-2-6(4-9)8-3-5/h5-8,14H,2-4,11-13,15-17H2,1H3,(H,30,33,35);4-5,8H,1-3,6-7,9H2;1-4H/t27-;;/m1../s1
InChIKeyKDDRYMZXAWWFLD-KFSCGDPASA-N
MW931.70 g/mol
LogP6.74
Rot. Bonds8

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

5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 159099984) has the molecular formula C44H46Br2FN7O5 and a molecular weight of 931.70 g/mol. Its IUPAC name is 5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
PubChem CID159099984
Molecular FormulaC44H46Br2FN7O5
Molecular Weight931.70 g/mol
Exact Mass929.19
IUPAC Name5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
SMILESBrc1ccc(CN2CCCCC2)nc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCCC4)nc3)CC(=O)NC1=O)C2.O=Cc1ccc(Br)cn1
InChIInChI=1S/C27H27FN4O4.C11H15BrN2.C6H4BrNO/c1-36-21-8-6-19-15-32(25(34)23(19)24(21)28)17-27(13-22(33)30-26(27)35)10-9-18-5-7-20(29-14-18)16-31-11-3-2-4-12-31;12-10-4-5-11(13-8-10)9-14-6-2-1-3-7-14;7-5-1-2-6(4-9)8-3-5/h5-8,14H,2-4,11-13,15-17H2,1H3,(H,30,33,35);4-5,8H,1-3,6-7,9H2;1-4H/t27-;;/m1../s1
InChIKeyKDDRYMZXAWWFLD-KFSCGDPASA-N
XLogP6.74
TPSA137.93 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.70
LogP ≤ 56.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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 5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The IUPAC name of 5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (CID 159099984) is 5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The canonical SMILES for 5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is Brc1ccc(CN2CCCCC2)nc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCCCC4)nc3)CC(=O)NC1=O)C2.O=Cc1ccc(Br)cn1.
What is the InChIKey of 5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The InChIKey is KDDRYMZXAWWFLD-KFSCGDPASA-N. The full InChI is InChI=1S/C27H27FN4O4.C11H15BrN2.C6H4BrNO/c1-36-21-8-6-19-15-32(25(34)23(19)24(21)28)17-27(13-22(33)30-26(27)35)10-9-18-5-7-20(29-14-18)16-31-11-3-2-4-12-31;12-10-4-5-11(13-8-10)9-14-6-2-1-3-7-14;7-5-1-2-6(4-9)8-3-5/h5-8,14H,2-4,11-13,15-17H2,1H3,(H,30,33,35);4-5,8H,1-3,6-7,9H2;1-4H/t27-;;/m1../s1.
What are the key properties of 5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 931.70 g/mol, XLogP of 6.74, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(piperidin-1-ylmethyl)pyridine;5-bromopyridine-2-carbaldehyde;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(piperidin-1-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 159099984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).