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

C33H31F2N5O4 — CID 58041906

IUPAC(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]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)cc3F)n2)CC1
InChIInChI=1S/C33H31F2N5O4/c1-3-38-13-15-39(16-14-38)27-6-4-5-25(36-27)23-9-7-21(17-24(23)34)11-12-33(18-28(41)37-32(33)43)20-40-19-22-8-10-26(44-2)30(35)29(22)31(40)42/h4-10,17H,3,13-16,18-20H2,1-2H3,(H,37,41,43)/t33-/m1/s1
InChIKeyVZVMMLXFFOUURI-MGBGTMOVSA-N
MW599.64 g/mol
LogP3.22
Rot. Bonds6

About (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]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]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (PubChem CID 58041906) has the molecular formula C33H31F2N5O4 and a molecular weight of 599.64 g/mol. Its IUPAC name is (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]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]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
PubChem CID58041906
Molecular FormulaC33H31F2N5O4
Molecular Weight599.64 g/mol
Exact Mass599.23
IUPAC Name(3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]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)cc3F)n2)CC1
InChIInChI=1S/C33H31F2N5O4/c1-3-38-13-15-39(16-14-38)27-6-4-5-25(36-27)23-9-7-21(17-24(23)34)11-12-33(18-28(41)37-32(33)43)20-40-19-22-8-10-26(44-2)30(35)29(22)31(40)42/h4-10,17H,3,13-16,18-20H2,1-2H3,(H,37,41,43)/t33-/m1/s1
InChIKeyVZVMMLXFFOUURI-MGBGTMOVSA-N
XLogP3.22
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.64
LogP ≤ 53.22
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]-3-fluorophenyl]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]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58041906) is (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]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]-3-fluorophenyl]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]-3-fluorophenyl]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)cc3F)n2)CC1.
What is the InChIKey of (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione?
The InChIKey is VZVMMLXFFOUURI-MGBGTMOVSA-N. The full InChI is InChI=1S/C33H31F2N5O4/c1-3-38-13-15-39(16-14-38)27-6-4-5-25(36-27)23-9-7-21(17-24(23)34)11-12-33(18-28(41)37-32(33)43)20-40-19-22-8-10-26(44-2)30(35)29(22)31(40)42/h4-10,17H,3,13-16,18-20H2,1-2H3,(H,37,41,43)/t33-/m1/s1.
What are the key properties of (3S)-3-[2-[4-[6-(4-ethylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]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]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione has a molecular weight of 599.64 g/mol, XLogP of 3.22, 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]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 58041906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).