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

C20H13F2IN4O4 — CID 88570125

IUPAC(5R)-5-[2-(5-fluoro-2-iodo-3-pyridinyl)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#Cc3cc(F)cnc3I)NC(=O)NC1=O)C2
InChIInChI=1S/C20H13F2IN4O4/c1-31-13-3-2-11-8-27(17(28)14(11)15(13)22)9-20(18(29)25-19(30)26-20)5-4-10-6-12(21)7-24-16(10)23/h2-3,6-7H,8-9H2,1H3,(H2,25,26,29,30)/t20-/m1/s1
InChIKeyPJLNQWFJHWWMOG-HXUWFJFHSA-N
MW538.25 g/mol
LogP1.56
Rot. Bonds3

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

(5R)-5-[2-(5-fluoro-2-iodo-3-pyridinyl)ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 88570125) has the molecular formula C20H13F2IN4O4 and a molecular weight of 538.25 g/mol. Its IUPAC name is (5R)-5-[2-(5-fluoro-2-iodo-3-pyridinyl)ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-(5-fluoro-2-iodo-3-pyridinyl)ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID88570125
Molecular FormulaC20H13F2IN4O4
Molecular Weight538.25 g/mol
Exact Mass537.99
IUPAC Name(5R)-5-[2-(5-fluoro-2-iodo-3-pyridinyl)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#Cc3cc(F)cnc3I)NC(=O)NC1=O)C2
InChIInChI=1S/C20H13F2IN4O4/c1-31-13-3-2-11-8-27(17(28)14(11)15(13)22)9-20(18(29)25-19(30)26-20)5-4-10-6-12(21)7-24-16(10)23/h2-3,6-7H,8-9H2,1H3,(H2,25,26,29,30)/t20-/m1/s1
InChIKeyPJLNQWFJHWWMOG-HXUWFJFHSA-N
XLogP1.56
TPSA100.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.25
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-(5-fluoro-2-iodo-3-pyridinyl)ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-(5-fluoro-2-iodo-3-pyridinyl)ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 88570125) is (5R)-5-[2-(5-fluoro-2-iodo-3-pyridinyl)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-(5-fluoro-2-iodo-3-pyridinyl)ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-(5-fluoro-2-iodo-3-pyridinyl)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#Cc3cc(F)cnc3I)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-(5-fluoro-2-iodo-3-pyridinyl)ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is PJLNQWFJHWWMOG-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H13F2IN4O4/c1-31-13-3-2-11-8-27(17(28)14(11)15(13)22)9-20(18(29)25-19(30)26-20)5-4-10-6-12(21)7-24-16(10)23/h2-3,6-7H,8-9H2,1H3,(H2,25,26,29,30)/t20-/m1/s1.
What are the key properties of (5R)-5-[2-(5-fluoro-2-iodo-3-pyridinyl)ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-(5-fluoro-2-iodo-3-pyridinyl)ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 538.25 g/mol, XLogP of 1.56, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-(5-fluoro-2-iodo-3-pyridinyl)ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 88570125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).