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

C37H37F2N5O4 — CID 58041775

IUPAC(3S)-3-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCN(C6CCCCC6)CC5)n4)c(F)c3)CC(=O)NC1=O)C2
InChIInChI=1S/C37H37F2N5O4/c1-48-30-13-11-25-22-44(35(46)33(25)34(30)39)23-37(21-32(45)41-36(37)47)15-14-24-10-12-27(28(38)20-24)29-8-5-9-31(40-29)43-18-16-42(17-19-43)26-6-3-2-4-7-26/h5,8-13,20,26H,2-4,6-7,16-19,21-23H2,1H3,(H,41,45,47)/t37-/m1/s1
InChIKeyXQQFUYCMZZBWFZ-DIPNUNPCSA-N
MW653.73 g/mol
LogP4.53
Rot. Bonds6

About (3S)-3-[2-[4-[6-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-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 58041775) has the molecular formula C37H37F2N5O4 and a molecular weight of 653.73 g/mol. Its IUPAC name is (3S)-3-[2-[4-[6-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
PubChem CID58041775
Molecular FormulaC37H37F2N5O4
Molecular Weight653.73 g/mol
Exact Mass653.28
IUPAC Name(3S)-3-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCN(C6CCCCC6)CC5)n4)c(F)c3)CC(=O)NC1=O)C2
InChIInChI=1S/C37H37F2N5O4/c1-48-30-13-11-25-22-44(35(46)33(25)34(30)39)23-37(21-32(45)41-36(37)47)15-14-24-10-12-27(28(38)20-24)29-8-5-9-31(40-29)43-18-16-42(17-19-43)26-6-3-2-4-7-26/h5,8-13,20,26H,2-4,6-7,16-19,21-23H2,1H3,(H,41,45,47)/t37-/m1/s1
InChIKeyXQQFUYCMZZBWFZ-DIPNUNPCSA-N
XLogP4.53
TPSA95.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500653.73
LogP ≤ 54.53
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-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione (CID 58041775) is (3S)-3-[2-[4-[6-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-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-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]pyrrolidine-2,5-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCN(C6CCCCC6)CC5)n4)c(F)c3)CC(=O)NC1=O)C2.
What is the InChIKey of (3S)-3-[2-[4-[6-(4-cyclohexylpiperazin-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 XQQFUYCMZZBWFZ-DIPNUNPCSA-N. The full InChI is InChI=1S/C37H37F2N5O4/c1-48-30-13-11-25-22-44(35(46)33(25)34(30)39)23-37(21-32(45)41-36(37)47)15-14-24-10-12-27(28(38)20-24)29-8-5-9-31(40-29)43-18-16-42(17-19-43)26-6-3-2-4-7-26/h5,8-13,20,26H,2-4,6-7,16-19,21-23H2,1H3,(H,41,45,47)/t37-/m1/s1.
What are the key properties of (3S)-3-[2-[4-[6-(4-cyclohexylpiperazin-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-cyclohexylpiperazin-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 653.73 g/mol, XLogP of 4.53, 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-cyclohexylpiperazin-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 58041775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).