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

C36H36F2N6O4 — CID 46199787

IUPAC(5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCN(C6CCCCC6)CC5)n4)c(F)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C36H36F2N6O4/c1-48-29-13-11-24-21-44(33(45)31(24)32(29)38)22-36(34(46)40-35(47)41-36)15-14-23-10-12-26(27(37)20-23)28-8-5-9-30(39-28)43-18-16-42(17-19-43)25-6-3-2-4-7-25/h5,8-13,20,25H,2-4,6-7,16-19,21-22H2,1H3,(H2,40,41,46,47)/t36-/m1/s1
InChIKeyKFGIOORFNFXPJQ-PSXMRANNSA-N
MW654.72 g/mol
LogP4.08
Rot. Bonds6

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

(5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46199787) has the molecular formula C36H36F2N6O4 and a molecular weight of 654.72 g/mol. Its IUPAC name is (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID46199787
Molecular FormulaC36H36F2N6O4
Molecular Weight654.72 g/mol
Exact Mass654.28
IUPAC Name(5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCN(C6CCCCC6)CC5)n4)c(F)c3)NC(=O)NC1=O)C2
InChIInChI=1S/C36H36F2N6O4/c1-48-29-13-11-24-21-44(33(45)31(24)32(29)38)22-36(34(46)40-35(47)41-36)15-14-23-10-12-26(27(37)20-23)28-8-5-9-30(39-28)43-18-16-42(17-19-43)25-6-3-2-4-7-25/h5,8-13,20,25H,2-4,6-7,16-19,21-22H2,1H3,(H2,40,41,46,47)/t36-/m1/s1
InChIKeyKFGIOORFNFXPJQ-PSXMRANNSA-N
XLogP4.08
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500654.72
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46199787) is (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCN(C6CCCCC6)CC5)n4)c(F)c3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is KFGIOORFNFXPJQ-PSXMRANNSA-N. The full InChI is InChI=1S/C36H36F2N6O4/c1-48-29-13-11-24-21-44(33(45)31(24)32(29)38)22-36(34(46)40-35(47)41-36)15-14-23-10-12-26(27(37)20-23)28-8-5-9-30(39-28)43-18-16-42(17-19-43)25-6-3-2-4-7-25/h5,8-13,20,25H,2-4,6-7,16-19,21-22H2,1H3,(H2,40,41,46,47)/t36-/m1/s1.
What are the key properties of (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 654.72 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]-3-fluorophenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).