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

C42H42Br2FN7O5S2 — CID 157076647

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

5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]thiomorpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 157076647) has the molecular formula C42H42Br2FN7O5S2 and a molecular weight of 967.78 g/mol. Its IUPAC name is 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]thiomorpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

• Compound Name: 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]thiomorpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• PubChem CID: 157076647
• Molecular Formula: C42H42Br2FN7O5S2
• Molecular Weight: 967.78 g/mol
• Exact Mass: 965.10
• IUPAC Name: 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]thiomorpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
• SMILES: Brc1ccc(CN2CCSCC2)nc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)CC(=O)NC1=O)C2.O=Cc1ccc(Br)cn1
• InChI: InChI=1S/C26H25FN4O4S.C10H13BrN2S.C6H4BrNO/c1-35-20-5-3-18-14-31(24(33)22(18)23(20)27)16-26(12-21(32)29-25(26)34)7-6-17-2-4-19(28-13-17)15-30-8-10-36-11-9-30;11-9-1-2-10(12-7-9)8-13-3-5-14-6-4-13;7-5-1-2-6(4-9)8-3-5/h2-5,13H,8-12,14-16H2,1H3,(H,29,32,34);1-2,7H,3-6,8H2;1-4H/t26-;;/m1../s1
• InChIKey: ADAWLDSKEIFUTK-FBHGDYMESA-N
• XLogP: 5.87
• TPSA: 137.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	967.78
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]thiomorpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The IUPAC name of 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]thiomorpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (CID 157076647) is 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]thiomorpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

What is the SMILES notation for 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]thiomorpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The canonical SMILES for 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]thiomorpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is Brc1ccc(CN2CCSCC2)nc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCSCC4)nc3)CC(=O)NC1=O)C2.O=Cc1ccc(Br)cn1.

What is the InChIKey of 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]thiomorpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

The InChIKey is ADAWLDSKEIFUTK-FBHGDYMESA-N. The full InChI is InChI=1S/C26H25FN4O4S.C10H13BrN2S.C6H4BrNO/c1-35-20-5-3-18-14-31(24(33)22(18)23(20)27)16-26(12-21(32)29-25(26)34)7-6-17-2-4-19(28-13-17)15-30-8-10-36-11-9-30;11-9-1-2-10(12-7-9)8-13-3-5-14-6-4-13;7-5-1-2-6(4-9)8-3-5/h2-5,13H,8-12,14-16H2,1H3,(H,29,32,34);1-2,7H,3-6,8H2;1-4H/t26-;;/m1../s1.

What are the key properties of 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]thiomorpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?

5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]thiomorpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 967.78 g/mol, XLogP of 5.87, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]thiomorpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(thiomorpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 157076647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).