(2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

C26H23FN4O4 — CID 11225268

IUPAC(2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESC#Cc1ccc(NC(=O)N2C[C@H](OC)C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1
InChIInChI=1S/C26H23FN4O4/c1-3-17-7-9-18(10-8-17)28-26(34)31-16-20(35-2)15-23(31)25(33)29-22-12-11-19(14-21(22)27)30-13-5-4-6-24(30)32/h1,4-14,20,23H,15-16H2,2H3,(H,28,34)(H,29,33)/t20-,23-/m1/s1
InChIKeyZLFCMDSAMUXWKK-NFBKMPQASA-N
MW474.49 g/mol
LogP3.22
Rot. Bonds5

About (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (PubChem CID 11225268) has the molecular formula C26H23FN4O4 and a molecular weight of 474.49 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
PubChem CID11225268
Molecular FormulaC26H23FN4O4
Molecular Weight474.49 g/mol
Exact Mass474.17
IUPAC Name(2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESC#Cc1ccc(NC(=O)N2C[C@H](OC)C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1
InChIInChI=1S/C26H23FN4O4/c1-3-17-7-9-18(10-8-17)28-26(34)31-16-20(35-2)15-23(31)25(33)29-22-12-11-19(14-21(22)27)30-13-5-4-6-24(30)32/h1,4-14,20,23H,15-16H2,2H3,(H,28,34)(H,29,33)/t20-,23-/m1/s1
InChIKeyZLFCMDSAMUXWKK-NFBKMPQASA-N
XLogP3.22
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.49
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (CID 11225268) is (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is C#Cc1ccc(NC(=O)N2C[C@H](OC)C[C@@H]2C(=O)Nc2ccc(-n3ccccc3=O)cc2F)cc1.
What is the InChIKey of (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The InChIKey is ZLFCMDSAMUXWKK-NFBKMPQASA-N. The full InChI is InChI=1S/C26H23FN4O4/c1-3-17-7-9-18(10-8-17)28-26(34)31-16-20(35-2)15-23(31)25(33)29-22-12-11-19(14-21(22)27)30-13-5-4-6-24(30)32/h1,4-14,20,23H,15-16H2,2H3,(H,28,34)(H,29,33)/t20-,23-/m1/s1.
What are the key properties of (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 474.49 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 11225268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).