(2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

C27H25FN4O4 — CID 11785084

IUPAC(2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESC#Cc1ccc(NC(=O)N2C[C@H](OC)C[C@@H]2C(=O)Nc2ccc(-n3cccc(C)c3=O)cc2F)cc1
InChIInChI=1S/C27H25FN4O4/c1-4-18-7-9-19(10-8-18)29-27(35)32-16-21(36-3)15-24(32)25(33)30-23-12-11-20(14-22(23)28)31-13-5-6-17(2)26(31)34/h1,5-14,21,24H,15-16H2,2-3H3,(H,29,35)(H,30,33)/t21-,24-/m1/s1
InChIKeyMISCSCVODOGGEI-ZJSXRUAMSA-N
MW488.52 g/mol
LogP3.53
Rot. Bonds5

About (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide

(2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (PubChem CID 11785084) has the molecular formula C27H25FN4O4 and a molecular weight of 488.52 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(3-methyl-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-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
PubChem CID11785084
Molecular FormulaC27H25FN4O4
Molecular Weight488.52 g/mol
Exact Mass488.19
IUPAC Name(2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESC#Cc1ccc(NC(=O)N2C[C@H](OC)C[C@@H]2C(=O)Nc2ccc(-n3cccc(C)c3=O)cc2F)cc1
InChIInChI=1S/C27H25FN4O4/c1-4-18-7-9-19(10-8-18)29-27(35)32-16-21(36-3)15-24(32)25(33)30-23-12-11-20(14-22(23)28)31-13-5-6-17(2)26(31)34/h1,5-14,21,24H,15-16H2,2-3H3,(H,29,35)(H,30,33)/t21-,24-/m1/s1
InChIKeyMISCSCVODOGGEI-ZJSXRUAMSA-N
XLogP3.53
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.52
LogP ≤ 53.53
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-(3-methyl-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-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (CID 11785084) is (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(3-methyl-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-(3-methyl-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-(3-methyl-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(-n3cccc(C)c3=O)cc2F)cc1.
What is the InChIKey of (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The InChIKey is MISCSCVODOGGEI-ZJSXRUAMSA-N. The full InChI is InChI=1S/C27H25FN4O4/c1-4-18-7-9-19(10-8-18)29-27(35)32-16-21(36-3)15-24(32)25(33)30-23-12-11-20(14-22(23)28)31-13-5-6-17(2)26(31)34/h1,5-14,21,24H,15-16H2,2-3H3,(H,29,35)(H,30,33)/t21-,24-/m1/s1.
What are the key properties of (2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-1-N-(4-ethynylphenyl)-2-N-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 488.52 g/mol, XLogP of 3.53, 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-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 11785084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).