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

C26H26ClFN4O4 — CID 44582221

IUPAC(2R,4R)-1-N-(4-chlorophenyl)-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESCC[C@@]1(OC)C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26ClFN4O4/c1-3-26(36-2)15-22(32(16-26)25(35)29-18-9-7-17(27)8-10-18)24(34)30-21-12-11-19(14-20(21)28)31-13-5-4-6-23(31)33/h4-14,22H,3,15-16H2,1-2H3,(H,29,35)(H,30,34)/t22-,26-/m1/s1
InChIKeyQVKGISUQQTYAHS-ATIYNZHBSA-N
MW512.97 g/mol
LogP4.67
Rot. Bonds6

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

(2R,4R)-1-N-(4-chlorophenyl)-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (PubChem CID 44582221) has the molecular formula C26H26ClFN4O4 and a molecular weight of 512.97 g/mol. Its IUPAC name is (2R,4R)-1-N-(4-chlorophenyl)-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide.

Molecular Properties

Compound Name(2R,4R)-1-N-(4-chlorophenyl)-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
PubChem CID44582221
Molecular FormulaC26H26ClFN4O4
Molecular Weight512.97 g/mol
Exact Mass512.16
IUPAC Name(2R,4R)-1-N-(4-chlorophenyl)-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
SMILESCC[C@@]1(OC)C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26ClFN4O4/c1-3-26(36-2)15-22(32(16-26)25(35)29-18-9-7-17(27)8-10-18)24(34)30-21-12-11-19(14-20(21)28)31-13-5-4-6-23(31)33/h4-14,22H,3,15-16H2,1-2H3,(H,29,35)(H,30,34)/t22-,26-/m1/s1
InChIKeyQVKGISUQQTYAHS-ATIYNZHBSA-N
XLogP4.67
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.97
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Eribaxaban
CID 11634458
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CID 44582204
(2R,4R)-N1-(4-Chlorophenyl)-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)-4-methoxy-4-methylpyrrolidine-1,2-dicarboxamide
CID 44582205
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CID 44582206
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CID 44582207
(2R,4R)-N1-(4-Chlorophenyl)-4-ethoxy-4-ethyl-N2-(2-fluoro-4-(2-oxopyridin-1(2H)-yl)phenyl)pyrrolidine-1,2-dicarboxamide
CID 44582222
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(2R,4R)-1-N-(4-chlorophenyl)-1-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide
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Frequently Asked Questions

What is the IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The IUPAC name of (2R,4R)-1-N-(4-chlorophenyl)-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide (CID 44582221) is (2R,4R)-1-N-(4-chlorophenyl)-4-ethyl-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-chlorophenyl)-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The canonical SMILES for (2R,4R)-1-N-(4-chlorophenyl)-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is CC[C@@]1(OC)C[C@H](C(=O)Nc2ccc(-n3ccccc3=O)cc2F)N(C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of (2R,4R)-1-N-(4-chlorophenyl)-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
The InChIKey is QVKGISUQQTYAHS-ATIYNZHBSA-N. The full InChI is InChI=1S/C26H26ClFN4O4/c1-3-26(36-2)15-22(32(16-26)25(35)29-18-9-7-17(27)8-10-18)24(34)30-21-12-11-19(14-20(21)28)31-13-5-4-6-23(31)33/h4-14,22H,3,15-16H2,1-2H3,(H,29,35)(H,30,34)/t22-,26-/m1/s1.
What are the key properties of (2R,4R)-1-N-(4-chlorophenyl)-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide?
(2R,4R)-1-N-(4-chlorophenyl)-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide has a molecular weight of 512.97 g/mol, XLogP of 4.67, 6 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-chlorophenyl)-4-ethyl-2-N-[2-fluoro-4-(2-oxo-1-pyridinyl)phenyl]-4-methoxypyrrolidine-1,2-dicarboxamide is sourced from PubChem (CID 44582221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).