N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C26H23F4N3O4S — CID 123486739

IUPACN-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESC=CC1CC(C(=O)NCc2cc(-c3ccc(OC(F)F)cc3)c(F)cn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H23F4N3O4S/c1-2-16-11-24(33(15-16)38(35,36)21-9-5-18(27)6-10-21)25(34)32-13-19-12-22(23(28)14-31-19)17-3-7-20(8-4-17)37-26(29)30/h2-10,12,14,16,24,26H,1,11,13,15H2,(H,32,34)
InChIKeyFSLNEHFZKNOMQX-UHFFFAOYSA-N
MW549.55 g/mol
LogP4.51
Rot. Bonds9

About N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 123486739) has the molecular formula C26H23F4N3O4S and a molecular weight of 549.55 g/mol. Its IUPAC name is N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID123486739
Molecular FormulaC26H23F4N3O4S
Molecular Weight549.55 g/mol
Exact Mass549.13
IUPAC NameN-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESC=CC1CC(C(=O)NCc2cc(-c3ccc(OC(F)F)cc3)c(F)cn2)N(S(=O)(=O)c2ccc(F)cc2)C1
InChIInChI=1S/C26H23F4N3O4S/c1-2-16-11-24(33(15-16)38(35,36)21-9-5-18(27)6-10-21)25(34)32-13-19-12-22(23(28)14-31-19)17-3-7-20(8-4-17)37-26(29)30/h2-10,12,14,16,24,26H,1,11,13,15H2,(H,32,34)
InChIKeyFSLNEHFZKNOMQX-UHFFFAOYSA-N
XLogP4.51
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.55
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57400708
US10626112, Example 89
CID 122696009
US10626112, Example 128
CID 122696014
US10626112, Example 129
CID 122696016
US10626112, Example 88
CID 122696038
US10626112, Example 98
CID 122696046
N-[(2-methoxyphenyl)methyl]-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 5308685
N-[(2S)-3-(4-aminophenyl)-1-[4-(2-fluoroethyl)piperidin-1-yl]-1-oxopropan-2-yl]-4-[[(2R)-1-(4-methoxyphenyl)propan-2-yl]amino]pyridine-3-sulfonamide
CID 44345955
US11236046, Example 160
CID 118007902
(2S,4R)-N-[[2-chloro-6-[4-(difluoromethoxy)phenyl]-4-pyridyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-pyrrolidine-2-carboxamide
CID 118008070
US11236046, Example 145
CID 118008570
US11236046, Example 64
CID 118019646

Frequently Asked Questions

What is the IUPAC name of N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 123486739) is N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is C=CC1CC(C(=O)NCc2cc(-c3ccc(OC(F)F)cc3)c(F)cn2)N(S(=O)(=O)c2ccc(F)cc2)C1.
What is the InChIKey of N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is FSLNEHFZKNOMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F4N3O4S/c1-2-16-11-24(33(15-16)38(35,36)21-9-5-18(27)6-10-21)25(34)32-13-19-12-22(23(28)14-31-19)17-3-7-20(8-4-17)37-26(29)30/h2-10,12,14,16,24,26H,1,11,13,15H2,(H,32,34).
What are the key properties of N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 549.55 g/mol, XLogP of 4.51, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[4-(difluoromethoxy)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-ethenyl-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123486739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).