(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide

C26H28FN4O4+ — CID 87648049

IUPAC(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](OC)C[C@]2(C(N)=O)c2ccc(C(=O)N3CCCC3)cc2F)cc1
InChIInChI=1S/C26H27FN4O4/c1-3-17-6-9-19(10-7-17)31(25(29)34)16-20(35-2)15-26(31,24(28)33)21-11-8-18(14-22(21)27)23(32)30-12-4-5-13-30/h1,6-11,14,20H,4-5,12-13,15-16H2,2H3,(H3-,28,29,33,34)/p+1/t20-,26-,31?/m1/s1
InChIKeyVLUDZMPYOFMCJV-CRZWXRPDSA-O
MW479.53 g/mol
LogP2.23
Rot. Bonds5

About (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide

(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87648049) has the molecular formula C26H28FN4O4+ and a molecular weight of 479.53 g/mol. Its IUPAC name is (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87648049
Molecular FormulaC26H28FN4O4+
Molecular Weight479.53 g/mol
Exact Mass479.21
IUPAC Name(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide
SMILESC#Cc1ccc([N+]2(C(N)=O)C[C@H](OC)C[C@]2(C(N)=O)c2ccc(C(=O)N3CCCC3)cc2F)cc1
InChIInChI=1S/C26H27FN4O4/c1-3-17-6-9-19(10-7-17)31(25(29)34)16-20(35-2)15-26(31,24(28)33)21-11-8-18(14-22(21)27)23(32)30-12-4-5-13-30/h1,6-11,14,20H,4-5,12-13,15-16H2,2H3,(H3-,28,29,33,34)/p+1/t20-,26-,31?/m1/s1
InChIKeyVLUDZMPYOFMCJV-CRZWXRPDSA-O
XLogP2.23
TPSA115.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide (CID 87648049) is (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide is C#Cc1ccc([N+]2(C(N)=O)C[C@H](OC)C[C@]2(C(N)=O)c2ccc(C(=O)N3CCCC3)cc2F)cc1.
What is the InChIKey of (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is VLUDZMPYOFMCJV-CRZWXRPDSA-O. The full InChI is InChI=1S/C26H27FN4O4/c1-3-17-6-9-19(10-7-17)31(25(29)34)16-20(35-2)15-26(31,24(28)33)21-11-8-18(14-22(21)27)23(32)30-12-4-5-13-30/h1,6-11,14,20H,4-5,12-13,15-16H2,2H3,(H3-,28,29,33,34)/p+1/t20-,26-,31?/m1/s1.
What are the key properties of (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide?
(2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 479.53 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(pyrrolidine-1-carbonyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87648049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).