(5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone

C60H61F2I2N13O10 — CID 157143109

IUPAC(5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone
SMILESC#C[C@]1(CN2Cc3ccc(OC)c(F)c3C2=O)NC(=O)NC1=O.CN1CCC(C(=O)Cc2cncc(I)c2)CC1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CCN(C)CC4)c3)NC(=O)NC1=O)C2.Nc1cncc(I)c1
InChIInChI=1S/C27H27FN6O5.C15H12FN3O4.C13H17IN2O.C5H5IN2/c1-33-9-6-17(7-10-33)23(35)30-19-11-16(12-29-13-19)5-8-27(25(37)31-26(38)32-27)15-34-14-18-3-4-20(39-2)22(28)21(18)24(34)36;1-3-15(13(21)17-14(22)18-15)7-19-6-8-4-5-9(23-2)11(16)10(8)12(19)20;1-16-4-2-11(3-5-16)13(17)7-10-6-12(14)9-15-8-10;6-4-1-5(7)3-8-2-4/h3-4,11-13,17H,6-7,9-10,14-15H2,1-2H3,(H,30,35)(H2,31,32,37,38);1,4-5H,6-7H2,2H3,(H2,17,18,21,22);6,8-9,11H,2-5,7H2,1H3;1-3H,7H2/t27-;15-;;/m11../s1
InChIKeyAKKCNEYSRCBMJS-QLGOUEGQSA-N
MW1416.03 g/mol
LogP4.50
Rot. Bonds11

About (5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone

(5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone (PubChem CID 157143109) has the molecular formula C60H61F2I2N13O10 and a molecular weight of 1416.03 g/mol. Its IUPAC name is (5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone.

Molecular Properties

Compound Name(5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone
PubChem CID157143109
Molecular FormulaC60H61F2I2N13O10
Molecular Weight1416.03 g/mol
Exact Mass1415.27
IUPAC Name(5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone
SMILESC#C[C@]1(CN2Cc3ccc(OC)c(F)c3C2=O)NC(=O)NC1=O.CN1CCC(C(=O)Cc2cncc(I)c2)CC1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CCN(C)CC4)c3)NC(=O)NC1=O)C2.Nc1cncc(I)c1
InChIInChI=1S/C27H27FN6O5.C15H12FN3O4.C13H17IN2O.C5H5IN2/c1-33-9-6-17(7-10-33)23(35)30-19-11-16(12-29-13-19)5-8-27(25(37)31-26(38)32-27)15-34-14-18-3-4-20(39-2)22(28)21(18)24(34)36;1-3-15(13(21)17-14(22)18-15)7-19-6-8-4-5-9(23-2)11(16)10(8)12(19)20;1-16-4-2-11(3-5-16)13(17)7-10-6-12(14)9-15-8-10;6-4-1-5(7)3-8-2-4/h3-4,11-13,17H,6-7,9-10,14-15H2,1-2H3,(H,30,35)(H2,31,32,37,38);1,4-5H,6-7H2,2H3,(H2,17,18,21,22);6,8-9,11H,2-5,7H2,1H3;1-3H,7H2/t27-;15-;;/m11../s1
InChIKeyAKKCNEYSRCBMJS-QLGOUEGQSA-N
XLogP4.50
TPSA292.82 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001416.03
LogP ≤ 54.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze (5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone?
The IUPAC name of (5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone (CID 157143109) is (5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone.
What is the SMILES notation for (5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone?
The canonical SMILES for (5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone is C#C[C@]1(CN2Cc3ccc(OC)c(F)c3C2=O)NC(=O)NC1=O.CN1CCC(C(=O)Cc2cncc(I)c2)CC1.COc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3cncc(NC(=O)C4CCN(C)CC4)c3)NC(=O)NC1=O)C2.Nc1cncc(I)c1.
What is the InChIKey of (5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone?
The InChIKey is AKKCNEYSRCBMJS-QLGOUEGQSA-N. The full InChI is InChI=1S/C27H27FN6O5.C15H12FN3O4.C13H17IN2O.C5H5IN2/c1-33-9-6-17(7-10-33)23(35)30-19-11-16(12-29-13-19)5-8-27(25(37)31-26(38)32-27)15-34-14-18-3-4-20(39-2)22(28)21(18)24(34)36;1-3-15(13(21)17-14(22)18-15)7-19-6-8-4-5-9(23-2)11(16)10(8)12(19)20;1-16-4-2-11(3-5-16)13(17)7-10-6-12(14)9-15-8-10;6-4-1-5(7)3-8-2-4/h3-4,11-13,17H,6-7,9-10,14-15H2,1-2H3,(H,30,35)(H2,31,32,37,38);1,4-5H,6-7H2,2H3,(H2,17,18,21,22);6,8-9,11H,2-5,7H2,1H3;1-3H,7H2/t27-;15-;;/m11../s1.
What are the key properties of (5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone?
(5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone has a molecular weight of 1416.03 g/mol, XLogP of 4.50, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-ethynyl-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione;N-[5-[2-[(4R)-4-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-2,5-dioxoimidazolidin-4-yl]ethynyl]-3-pyridinyl]-1-methylpiperidine-4-carboxamide;5-iodopyridin-3-amine;2-(5-iodo-3-pyridinyl)-1-(1-methylpiperidin-4-yl)ethanone is sourced from PubChem (CID 157143109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).