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

C33H32FN5O4 — CID 58042107

IUPAC(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCCN1CCN(c2cccc(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)CC(=O)NC4=O)cc3)n2)CC1
InChIInChI=1S/C33H32FN5O4/c1-3-37-15-17-38(18-16-37)27-6-4-5-25(35-27)23-9-7-22(8-10-23)13-14-33(19-28(40)36-32(33)42)21-39-20-24-11-12-26(43-2)30(34)29(24)31(39)41/h4-12H,3,15-21H2,1-2H3,(H,36,40,42)/t33-/m1/s1
InChIKeyRQRBOFXYALMKFH-MGBGTMOVSA-N
MW581.65 g/mol
LogP3.08
Rot. Bonds6

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

(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58042107) has the molecular formula C33H32FN5O4 and a molecular weight of 581.65 g/mol. Its IUPAC name is (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-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)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
PubChem CID58042107
Molecular FormulaC33H32FN5O4
Molecular Weight581.65 g/mol
Exact Mass581.24
IUPAC Name(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCCN1CCN(c2cccc(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)CC(=O)NC4=O)cc3)n2)CC1
InChIInChI=1S/C33H32FN5O4/c1-3-37-15-17-38(18-16-37)27-6-4-5-25(35-27)23-9-7-22(8-10-23)13-14-33(19-28(40)36-32(33)42)21-39-20-24-11-12-26(43-2)30(34)29(24)31(39)41/h4-12H,3,15-21H2,1-2H3,(H,36,40,42)/t33-/m1/s1
InChIKeyRQRBOFXYALMKFH-MGBGTMOVSA-N
XLogP3.08
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.65
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-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)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58042107) is (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-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)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-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)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is CCN1CCN(c2cccc(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)CC(=O)NC4=O)cc3)n2)CC1.
What is the InChIKey of (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is RQRBOFXYALMKFH-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H32FN5O4/c1-3-37-15-17-38(18-16-37)27-6-4-5-25(35-27)23-9-7-22(8-10-23)13-14-33(19-28(40)36-32(33)42)21-39-20-24-11-12-26(43-2)30(34)29(24)31(39)41/h4-12H,3,15-21H2,1-2H3,(H,36,40,42)/t33-/m1/s1.
What are the key properties of (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 581.65 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58042107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).