(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

C33H32FN5O5 — CID 58041839

IUPAC(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)CC(=O)NC4=O)cc3F)n2)CC1
InChIInChI=1S/C33H32FN5O5/c1-3-37-12-14-38(15-13-37)28-9-8-27(40)30(35-28)24-7-4-21(16-26(24)34)10-11-33(18-29(41)36-32(33)43)20-39-19-22-5-6-23(44-2)17-25(22)31(39)42/h4-9,16-17,40H,3,12-15,18-20H2,1-2H3,(H,36,41,43)/t33-/m1/s1
InChIKeyPDLHXGSZKIBYFV-MGBGTMOVSA-N
MW597.65 g/mol
LogP2.78
Rot. Bonds6

About (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione

(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58041839) has the molecular formula C33H32FN5O5 and a molecular weight of 597.65 g/mol. Its IUPAC name is (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
PubChem CID58041839
Molecular FormulaC33H32FN5O5
Molecular Weight597.65 g/mol
Exact Mass597.24
IUPAC Name(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)CC(=O)NC4=O)cc3F)n2)CC1
InChIInChI=1S/C33H32FN5O5/c1-3-37-12-14-38(15-13-37)28-9-8-27(40)30(35-28)24-7-4-21(16-26(24)34)10-11-33(18-29(41)36-32(33)43)20-39-19-22-5-6-23(44-2)17-25(22)31(39)42/h4-9,16-17,40H,3,12-15,18-20H2,1-2H3,(H,36,41,43)/t33-/m1/s1
InChIKeyPDLHXGSZKIBYFV-MGBGTMOVSA-N
XLogP2.78
TPSA115.31 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.65
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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 (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58041839) is (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is CCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)CC(=O)NC4=O)cc3F)n2)CC1.
What is the InChIKey of (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is PDLHXGSZKIBYFV-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H32FN5O5/c1-3-37-12-14-38(15-13-37)28-9-8-27(40)30(35-28)24-7-4-21(16-26(24)34)10-11-33(18-29(41)36-32(33)43)20-39-19-22-5-6-23(44-2)17-25(22)31(39)42/h4-9,16-17,40H,3,12-15,18-20H2,1-2H3,(H,36,41,43)/t33-/m1/s1.
What are the key properties of (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 597.65 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).