4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

C28H31F3N4O5S — CID 123836367

IUPAC4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOCCOc1cc(-c2ccc(C(C)(C)F)nc2)cc(CNC(=O)C2CC(F)CN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C28H31F3N4O5S/c1-28(2,31)25-9-4-18(15-32-25)19-12-22(34-26(13-19)40-11-10-39-3)16-33-27(36)24-14-21(30)17-35(24)41(37,38)23-7-5-20(29)6-8-23/h4-9,12-13,15,21,24H,10-11,14,16-17H2,1-3H3,(H,33,36)
InChIKeyCDXSGCMTTKLOAO-UHFFFAOYSA-N
MW592.64 g/mol
LogP3.93
Rot. Bonds11

About 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide

4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 123836367) has the molecular formula C28H31F3N4O5S and a molecular weight of 592.64 g/mol. Its IUPAC name is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
PubChem CID123836367
Molecular FormulaC28H31F3N4O5S
Molecular Weight592.64 g/mol
Exact Mass592.20
IUPAC Name4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
SMILESCOCCOc1cc(-c2ccc(C(C)(C)F)nc2)cc(CNC(=O)C2CC(F)CN2S(=O)(=O)c2ccc(F)cc2)n1
InChIInChI=1S/C28H31F3N4O5S/c1-28(2,31)25-9-4-18(15-32-25)19-12-22(34-26(13-19)40-11-10-39-3)16-33-27(36)24-14-21(30)17-35(24)41(37,38)23-7-5-20(29)6-8-23/h4-9,12-13,15,21,24H,10-11,14,16-17H2,1-3H3,(H,33,36)
InChIKeyCDXSGCMTTKLOAO-UHFFFAOYSA-N
XLogP3.93
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.64
LogP ≤ 53.93
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 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide (CID 123836367) is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is COCCOc1cc(-c2ccc(C(C)(C)F)nc2)cc(CNC(=O)C2CC(F)CN2S(=O)(=O)c2ccc(F)cc2)n1.
What is the InChIKey of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is CDXSGCMTTKLOAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N4O5S/c1-28(2,31)25-9-4-18(15-32-25)19-12-22(34-26(13-19)40-11-10-39-3)16-33-27(36)24-14-21(30)17-35(24)41(37,38)23-7-5-20(29)6-8-23/h4-9,12-13,15,21,24H,10-11,14,16-17H2,1-3H3,(H,33,36).
What are the key properties of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide?
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 592.64 g/mol, XLogP of 3.93, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[6-(2-fluoropropan-2-yl)-3-pyridinyl]-6-(2-methoxyethoxy)-2-pyridinyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 123836367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).