(2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide

C27H26FN4O4+ — CID 87648175

IUPAC(2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](OCC)C[C@]2(C(N)=O)c2ccc(-n3ccccc3=O)c(F)c2)cc1
InChIInChI=1S/C27H25FN4O4/c1-3-18-8-11-20(12-9-18)32(26(30)35)17-21(36-4-2)16-27(32,25(29)34)19-10-13-23(22(28)15-19)31-14-6-5-7-24(31)33/h1,5-15,21H,4,16-17H2,2H3,(H3-,29,30,34,35)/p+1/t21-,27-,32?/m1/s1
InChIKeyZYSJJWBDUXVECZ-ZOVNDFKWSA-O
MW489.53 g/mol
LogP2.53
Rot. Bonds6

About (2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide

(2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87648175) has the molecular formula C27H26FN4O4+ and a molecular weight of 489.53 g/mol. Its IUPAC name is (2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87648175
Molecular FormulaC27H26FN4O4+
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name(2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](OCC)C[C@]2(C(N)=O)c2ccc(-n3ccccc3=O)c(F)c2)cc1
InChIInChI=1S/C27H25FN4O4/c1-3-18-8-11-20(12-9-18)32(26(30)35)17-21(36-4-2)16-27(32,25(29)34)19-10-13-23(22(28)15-19)31-14-6-5-7-24(31)33/h1,5-15,21H,4,16-17H2,2H3,(H3-,29,30,34,35)/p+1/t21-,27-,32?/m1/s1
InChIKeyZYSJJWBDUXVECZ-ZOVNDFKWSA-O
XLogP2.53
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide (CID 87648175) is (2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is C#Cc1ccc([N+]2(C(N)=O)C[C@H](OCC)C[C@]2(C(N)=O)c2ccc(-n3ccccc3=O)c(F)c2)cc1.
What is the InChIKey of (2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is ZYSJJWBDUXVECZ-ZOVNDFKWSA-O. The full InChI is InChI=1S/C27H25FN4O4/c1-3-18-8-11-20(12-9-18)32(26(30)35)17-21(36-4-2)16-27(32,25(29)34)19-10-13-23(22(28)15-19)31-14-6-5-7-24(31)33/h1,5-15,21H,4,16-17H2,2H3,(H3-,29,30,34,35)/p+1/t21-,27-,32?/m1/s1.
What are the key properties of (2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide?
(2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 489.53 g/mol, XLogP of 2.53, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-4-ethoxy-1-(4-ethynylphenyl)-2-[3-fluoro-4-(2-oxo-1-pyridinyl)phenyl]pyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87648175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).