N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide

C27H26F5N3O4S — CID 123397470

IUPACN-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
SMILESCCc1cnc(CNC(=O)C2CC(C)(F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H26F5N3O4S/c1-3-17-14-33-20(12-23(17)18-4-8-21(9-5-18)39-27(30,31)32)15-34-25(36)24-13-26(2,29)16-35(24)40(37,38)22-10-6-19(28)7-11-22/h4-12,14,24H,3,13,15-16H2,1-2H3,(H,34,36)
InChIKeyXSYBITCKDMDSJF-UHFFFAOYSA-N
MW583.58 g/mol
LogP5.16
Rot. Bonds8

About N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide

N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide (PubChem CID 123397470) has the molecular formula C27H26F5N3O4S and a molecular weight of 583.58 g/mol. Its IUPAC name is N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
PubChem CID123397470
Molecular FormulaC27H26F5N3O4S
Molecular Weight583.58 g/mol
Exact Mass583.16
IUPAC NameN-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide
SMILESCCc1cnc(CNC(=O)C2CC(C)(F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C27H26F5N3O4S/c1-3-17-14-33-20(12-23(17)18-4-8-21(9-5-18)39-27(30,31)32)15-34-25(36)24-13-26(2,29)16-35(24)40(37,38)22-10-6-19(28)7-11-22/h4-12,14,24H,3,13,15-16H2,1-2H3,(H,34,36)
InChIKeyXSYBITCKDMDSJF-UHFFFAOYSA-N
XLogP5.16
TPSA88.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-methyl-2-[[4-[4-[[2-(trifluoromethyl)-4-pyridinyl]methoxy]phenyl]phenyl]sulfonylamino]butanoic acid
CID 57400708
N-tert-butyl-6-(2,4-difluorophenoxy)-5-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)pyridine-3-sulfonamide
CID 139341726
6-(2,4-difluorophenoxy)-N,N-dimethyl-5-(8-methyl-1-oxo-2H-pyrrolo[1,2-a]pyrazin-6-yl)pyridine-3-sulfonamide
CID 139341727
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

Frequently Asked Questions

What is the IUPAC name of N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide (CID 123397470) is N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide is CCc1cnc(CNC(=O)C2CC(C)(F)CN2S(=O)(=O)c2ccc(F)cc2)cc1-c1ccc(OC(F)(F)F)cc1.
What is the InChIKey of N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
The InChIKey is XSYBITCKDMDSJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F5N3O4S/c1-3-17-14-33-20(12-23(17)18-4-8-21(9-5-18)39-27(30,31)32)15-34-25(36)24-13-26(2,29)16-35(24)40(37,38)22-10-6-19(28)7-11-22/h4-12,14,24H,3,13,15-16H2,1-2H3,(H,34,36).
What are the key properties of N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide?
N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide has a molecular weight of 583.58 g/mol, XLogP of 5.16, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-ethyl-4-[4-(trifluoromethoxy)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonyl-4-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 123397470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).