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

C42H42Br2FN7O7 — CID 159162998

IUPAC5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
SMILESBrc1ccc(CN2CCOCC2)nc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCOCC4)nc3)CC(=O)NC1=O)C2.O=Cc1ccc(Br)cn1
InChIInChI=1S/C26H25FN4O5.C10H13BrN2O.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
InChIKeyKKSQVHATQKBDSV-FBHGDYMESA-N
MW935.65 g/mol
LogP4.43
Rot. Bonds8

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

5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (PubChem CID 159162998) has the molecular formula C42H42Br2FN7O7 and a molecular weight of 935.65 g/mol. Its IUPAC name is 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
PubChem CID159162998
Molecular FormulaC42H42Br2FN7O7
Molecular Weight935.65 g/mol
Exact Mass933.15
IUPAC Name5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione
SMILESBrc1ccc(CN2CCOCC2)nc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCOCC4)nc3)CC(=O)NC1=O)C2.O=Cc1ccc(Br)cn1
InChIInChI=1S/C26H25FN4O5.C10H13BrN2O.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
InChIKeyKKSQVHATQKBDSV-FBHGDYMESA-N
XLogP4.43
TPSA156.39 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.65
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

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-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The IUPAC name of 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione (CID 159162998) is 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-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]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The canonical SMILES for 5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is Brc1ccc(CN2CCOCC2)nc1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(CN4CCOCC4)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]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
The InChIKey is KKSQVHATQKBDSV-FBHGDYMESA-N. The full InChI is InChI=1S/C26H25FN4O5.C10H13BrN2O.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]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione?
5-bromopyridine-2-carbaldehyde;4-[(5-bromo-2-pyridinyl)methyl]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione has a molecular weight of 935.65 g/mol, XLogP of 4.43, 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]morpholine;(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-3-[2-[6-(morpholin-4-ylmethyl)-3-pyridinyl]ethynyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 159162998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).