1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide

C27H28F4N4O4S — CID 123353817

IUPAC1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide
SMILESCCCC1CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)cc(OC)n2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H28F4N4O4S/c1-3-4-17-11-23(35(16-17)40(37,38)22-8-6-20(28)7-9-22)26(36)33-15-21-12-19(13-25(34-21)39-2)18-5-10-24(32-14-18)27(29,30)31/h5-10,12-14,17,23H,3-4,11,15-16H2,1-2H3,(H,33,36)
InChIKeyXRYAOJHKTRAKBJ-UHFFFAOYSA-N
MW580.60 g/mol
LogP4.81
Rot. Bonds9

About 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide

1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide (PubChem CID 123353817) has the molecular formula C27H28F4N4O4S and a molecular weight of 580.60 g/mol. Its IUPAC name is 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide
PubChem CID123353817
Molecular FormulaC27H28F4N4O4S
Molecular Weight580.60 g/mol
Exact Mass580.18
IUPAC Name1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide
SMILESCCCC1CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)cc(OC)n2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C27H28F4N4O4S/c1-3-4-17-11-23(35(16-17)40(37,38)22-8-6-20(28)7-9-22)26(36)33-15-21-12-19(13-25(34-21)39-2)18-5-10-24(32-14-18)27(29,30)31/h5-10,12-14,17,23H,3-4,11,15-16H2,1-2H3,(H,33,36)
InChIKeyXRYAOJHKTRAKBJ-UHFFFAOYSA-N
XLogP4.81
TPSA101.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.60
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide?
The IUPAC name of 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide (CID 123353817) is 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide?
The canonical SMILES for 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide is CCCC1CC(C(=O)NCc2cc(-c3ccc(C(F)(F)F)nc3)cc(OC)n2)N(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide?
The InChIKey is XRYAOJHKTRAKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F4N4O4S/c1-3-4-17-11-23(35(16-17)40(37,38)22-8-6-20(28)7-9-22)26(36)33-15-21-12-19(13-25(34-21)39-2)18-5-10-24(32-14-18)27(29,30)31/h5-10,12-14,17,23H,3-4,11,15-16H2,1-2H3,(H,33,36).
What are the key properties of 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide?
1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide has a molecular weight of 580.60 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)sulfonyl-N-[[6-methoxy-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123353817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).