(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate

C97H93F4N17O16 — CID 172973147

About (5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate

(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (PubChem CID 172973147) has the molecular formula C97H93F4N17O16 and a molecular weight of 1828.91 g/mol. Its IUPAC name is (5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: (5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
• PubChem CID: 172973147
• Molecular Formula: C97H93F4N17O16
• Molecular Weight: 1828.91 g/mol
• Exact Mass: 1827.69
• IUPAC Name: (5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate
• SMILES: CCN1CCN(/C(=N\O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2F)[C@@H](C)C1.CCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)n2)CC1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)c(F)c3)CC(=O)NC1=O)C2
• InChI: InChI=1S/C36H31F2N5O6.C32H32N6O5.C29H30F2N6O5/c1-35(2,3)34(47)49-27-11-9-25(22-16-39-42(4)17-22)40-31(27)23-8-6-20(14-24(23)37)12-13-36(15-28(44)41-33(36)46)19-43-18-21-7-10-26(48-5)30(38)29(21)32(43)45;1-3-36-14-16-37(17-15-36)27-11-10-26(39)28(33-27)22-6-4-21(5-7-22)12-13-32(30(41)34-31(42)35-32)20-38-19-23-8-9-24(43-2)18-25(23)29(38)40;1-4-35-11-12-37(17(2)14-35)25(34-41)20-7-5-18(13-21(20)30)9-10-29(27(39)32-28(40)33-29)16-36-15-19-6-8-22(42-3)24(31)23(19)26(36)38/h6-11,14,16-17H,15,18-19H2,1-5H3,(H,41,44,46);4-11,18,39H,3,14-17,19-20H2,1-2H3,(H2,34,35,41,42);5-8,13,17,41H,4,11-12,14-16H2,1-3H3,(H2,32,33,39,40)/b;;34-25-/t36-;32-;17-,29+/m110/s1
• InChIKey: OXCJMVHJITUTSW-QXYURZNOSA-N
• XLogP: 8.34
• TPSA: 386.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 24
• Rotatable Bonds: 17
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1828.91
LogP ≤ 5	8.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

The IUPAC name of (5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate (CID 172973147) is (5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate.

What is the SMILES notation for (5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

The canonical SMILES for (5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate is CCN1CCN(/C(=N\O)c2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cc2F)[C@@H](C)C1.CCN1CCN(c2ccc(O)c(-c3ccc(C#C[C@]4(CN5Cc6ccc(OC)cc6C5=O)NC(=O)NC4=O)cc3)n2)CC1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4nc(-c5cnn(C)c5)ccc4OC(=O)C(C)(C)C)c(F)c3)CC(=O)NC1=O)C2.

What is the InChIKey of (5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

The InChIKey is OXCJMVHJITUTSW-QXYURZNOSA-N. The full InChI is InChI=1S/C36H31F2N5O6.C32H32N6O5.C29H30F2N6O5/c1-35(2,3)34(47)49-27-11-9-25(22-16-39-42(4)17-22)40-31(27)23-8-6-20(14-24(23)37)12-13-36(15-28(44)41-33(36)46)19-43-18-21-7-10-26(48-5)30(38)29(21)32(43)45;1-3-36-14-16-37(17-15-36)27-11-10-26(39)28(33-27)22-6-4-21(5-7-22)12-13-32(30(41)34-31(42)35-32)20-38-19-23-8-9-24(43-2)18-25(23)29(38)40;1-4-35-11-12-37(17(2)14-35)25(34-41)20-7-5-18(13-21(20)30)9-10-29(27(39)32-28(40)33-29)16-36-15-19-6-8-22(42-3)24(31)23(19)26(36)38/h6-11,14,16-17H,15,18-19H2,1-5H3,(H,41,44,46);4-11,18,39H,3,14-17,19-20H2,1-2H3,(H2,34,35,41,42);5-8,13,17,41H,4,11-12,14-16H2,1-3H3,(H2,32,33,39,40)/b;;34-25-/t36-;32-;17-,29+/m110/s1.

What are the key properties of (5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate?

(5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate has a molecular weight of 1828.91 g/mol, XLogP of 8.34, 17 rotatable bonds, 7 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-5-[2-[4-[(Z)-C-[(2S)-4-ethyl-2-methylpiperazin-1-yl]-N-hydroxycarbonimidoyl]-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-ethylpiperazin-1-yl)-3-hydroxy-2-pyridinyl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;[2-[2-fluoro-4-[2-[(3S)-3-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxopyrrolidin-3-yl]ethynyl]phenyl]-6-(1-methylpyrazol-4-yl)-3-pyridinyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 172973147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).