(2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C27H28F4N4O5S — CID 144826676

IUPAC(2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOCCOc1cc(-c2ccc(C(C)(F)F)nc2)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C27H28F4N4O5S/c1-27(30,31)24-8-3-17(14-32-24)18-11-21(34-25(12-18)40-10-9-39-2)15-33-26(36)23-13-20(29)16-35(23)41(37,38)22-6-4-19(28)5-7-22/h3-8,11-12,14,20,23H,9-10,13,15-16H2,1-2H3,(H,33,36)/t20-,23+/m1/s1
InChIKeyYAYVLDIVCOTRCA-OFNKIYASSA-N
MW596.60 g/mol
LogP3.84
Rot. Bonds11

About (2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

(2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 144826676) has the molecular formula C27H28F4N4O5S and a molecular weight of 596.60 g/mol. Its IUPAC name is (2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID144826676
Molecular FormulaC27H28F4N4O5S
Molecular Weight596.60 g/mol
Exact Mass596.17
IUPAC Name(2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESCOCCOc1cc(-c2ccc(C(C)(F)F)nc2)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C27H28F4N4O5S/c1-27(30,31)24-8-3-17(14-32-24)18-11-21(34-25(12-18)40-10-9-39-2)15-33-26(36)23-13-20(29)16-35(23)41(37,38)22-6-4-19(28)5-7-22/h3-8,11-12,14,20,23H,9-10,13,15-16H2,1-2H3,(H,33,36)/t20-,23+/m1/s1
InChIKeyYAYVLDIVCOTRCA-OFNKIYASSA-N
XLogP3.84
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.60
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 144826676) is (2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is COCCOc1cc(-c2ccc(C(C)(F)F)nc2)cc(CNC(=O)[C@@H]2C[C@@H](F)CN2S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of (2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is YAYVLDIVCOTRCA-OFNKIYASSA-N. The full InChI is InChI=1S/C27H28F4N4O5S/c1-27(30,31)24-8-3-17(14-32-24)18-11-21(34-25(12-18)40-10-9-39-2)15-33-26(36)23-13-20(29)16-35(23)41(37,38)22-6-4-19(28)5-7-22/h3-8,11-12,14,20,23H,9-10,13,15-16H2,1-2H3,(H,33,36)/t20-,23+/m1/s1.
What are the key properties of (2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
(2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 596.60 g/mol, XLogP of 3.84, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-N-[[4-[6-(1,1-difluoroethyl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 144826676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).