N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

C23H17F7N4O3S — CID 118008010

IUPACN-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ncc(F)c(-c2ccc(C(F)(F)F)nc2)c1F)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H17F7N4O3S/c24-13-2-4-15(5-3-13)38(36,37)34-11-14(25)7-18(34)22(35)33-10-17-21(27)20(16(26)9-31-17)12-1-6-19(32-8-12)23(28,29)30/h1-6,8-9,14,18H,7,10-11H2,(H,33,35)
InChIKeyVBAQWZDXFYJLPZ-UHFFFAOYSA-N
MW562.47 g/mol
LogP4.00
Rot. Bonds6

About N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide

N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (PubChem CID 118008010) has the molecular formula C23H17F7N4O3S and a molecular weight of 562.47 g/mol. Its IUPAC name is N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
PubChem CID118008010
Molecular FormulaC23H17F7N4O3S
Molecular Weight562.47 g/mol
Exact Mass562.09
IUPAC NameN-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
SMILESO=C(NCc1ncc(F)c(-c2ccc(C(F)(F)F)nc2)c1F)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H17F7N4O3S/c24-13-2-4-15(5-3-13)38(36,37)34-11-14(25)7-18(34)22(35)33-10-17-21(27)20(16(26)9-31-17)12-1-6-19(32-8-12)23(28,29)30/h1-6,8-9,14,18H,7,10-11H2,(H,33,35)
InChIKeyVBAQWZDXFYJLPZ-UHFFFAOYSA-N
XLogP4.00
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.47
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[5-oxo-2-[6-(trifluoromethyl)-3-pyridinyl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118020025
(2S,4R)-N-[[2-benzylsulfanyl-6-[6-(trifluoromethyl)-3-pyridinyl]pyrimidin-4-yl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019887
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[4-[2-(trifluoromethyl)pyrimidin-5-yl]-2-pyridinyl]methyl]pyrrolidine-2-carboxamide
CID 123718728
(2S)-N-[(2-bromo-5-fluoro-4-pyridinyl)methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 122490112
(2S,4R)-N-[[5-chloro-2-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019694
(2S,4R)-N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118019668
N-[[5-cyano-4-[4-(trifluoromethyl)phenyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118007980
(2R,4R)-N-[[4-[4-(difluoromethyl)phenyl]-5-fluoro-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 118007959
3-[2,6-bis[6-(trifluoromethyl)-3-pyridinyl]-4-pyridinyl]-1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]propan-1-one
CID 152810061
5-bromo-2-(trifluoromethyl)pyridine;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine-2-carboxamide;(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[2-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]methyl]pyrrolidine-2-carboxamide
CID 162073876
(4R)-N-[[2-cyclopropyl-6-[2-(trifluoromethyl)pyrimidin-5-yl]-4-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide
CID 122534081
1-[(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidin-2-yl]-3-[3-fluoro-5-[6-(trifluoromethyl)-3-pyridinyl]phenyl]propan-1-one
CID 159613368

Frequently Asked Questions

What is the IUPAC name of N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide (CID 118008010) is N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is O=C(NCc1ncc(F)c(-c2ccc(C(F)(F)F)nc2)c1F)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
The InChIKey is VBAQWZDXFYJLPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F7N4O3S/c24-13-2-4-15(5-3-13)38(36,37)34-11-14(25)7-18(34)22(35)33-10-17-21(27)20(16(26)9-31-17)12-1-6-19(32-8-12)23(28,29)30/h1-6,8-9,14,18H,7,10-11H2,(H,33,35).
What are the key properties of N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide?
N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide has a molecular weight of 562.47 g/mol, XLogP of 4.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3,5-difluoro-4-[6-(trifluoromethyl)-3-pyridinyl]-2-pyridinyl]methyl]-4-fluoro-1-(4-fluorophenyl)sulfonylpyrrolidine-2-carboxamide is sourced from PubChem (CID 118008010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).