(2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide

C27H26FN4O4+ — CID 87648398

IUPAC(2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)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(-n3cccc(C)c3=O)cc2F)cc1
InChIInChI=1S/C27H25FN4O4/c1-4-18-7-10-20(11-8-18)32(26(30)35)16-21(36-3)15-27(32,25(29)34)22-12-9-19(14-23(22)28)31-13-5-6-17(2)24(31)33/h1,5-14,21H,15-16H2,2-3H3,(H3-,29,30,34,35)/p+1/t21-,27+,32?/m1/s1
InChIKeyMLBVVNBHAPRXMA-RHAUSLOCSA-O
MW489.53 g/mol
LogP2.45
Rot. Bonds5

About (2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide

(2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide (PubChem CID 87648398) has the molecular formula C27H26FN4O4+ and a molecular weight of 489.53 g/mol. Its IUPAC name is (2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide.

Molecular Properties

Compound Name(2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide
PubChem CID87648398
Molecular FormulaC27H26FN4O4+
Molecular Weight489.53 g/mol
Exact Mass489.19
IUPAC Name(2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)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(-n3cccc(C)c3=O)cc2F)cc1
InChIInChI=1S/C27H25FN4O4/c1-4-18-7-10-20(11-8-18)32(26(30)35)16-21(36-3)15-27(32,25(29)34)22-12-9-19(14-23(22)28)31-13-5-6-17(2)24(31)33/h1,5-14,21H,15-16H2,2-3H3,(H3-,29,30,34,35)/p+1/t21-,27+,32?/m1/s1
InChIKeyMLBVVNBHAPRXMA-RHAUSLOCSA-O
XLogP2.45
TPSA117.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.53
LogP ≤ 52.45
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 (2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide?
The IUPAC name of (2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide (CID 87648398) is (2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide.
What is the SMILES notation for (2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide?
The canonical SMILES for (2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)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(-n3cccc(C)c3=O)cc2F)cc1.
What is the InChIKey of (2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide?
The InChIKey is MLBVVNBHAPRXMA-RHAUSLOCSA-O. The full InChI is InChI=1S/C27H25FN4O4/c1-4-18-7-10-20(11-8-18)32(26(30)35)16-21(36-3)15-27(32,25(29)34)22-12-9-19(14-23(22)28)31-13-5-6-17(2)24(31)33/h1,5-14,21H,15-16H2,2-3H3,(H3-,29,30,34,35)/p+1/t21-,27+,32?/m1/s1.
What are the key properties of (2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide?
(2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide has a molecular weight of 489.53 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-(4-ethynylphenyl)-2-[2-fluoro-4-(3-methyl-2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidin-1-ium-1,2-dicarboxamide is sourced from PubChem (CID 87648398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).