4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

C22H20F5N5O4S — CID 118008728

IUPAC4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20F5N5O4S/c1-36-21-13(11-31(30-21)16-4-7-19(28-10-16)22(25,26)27)9-29-20(33)18-8-15(24)12-32(18)37(34,35)17-5-2-14(23)3-6-17/h2-7,10-11,15,18H,8-9,12H2,1H3,(H,29,33)
InChIKeyLXYWSBOWXXFXME-UHFFFAOYSA-N
MW545.49 g/mol
LogP2.85
Rot. Bonds7

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

4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008728) has the molecular formula C22H20F5N5O4S and a molecular weight of 545.49 g/mol. Its IUPAC name is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118008728
Molecular FormulaC22H20F5N5O4S
Molecular Weight545.49 g/mol
Exact Mass545.12
IUPAC Name4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H20F5N5O4S/c1-36-21-13(11-31(30-21)16-4-7-19(28-10-16)22(25,26)27)9-29-20(33)18-8-15(24)12-32(18)37(34,35)17-5-2-14(23)3-6-17/h2-7,10-11,15,18H,8-9,12H2,1H3,(H,29,33)
InChIKeyLXYWSBOWXXFXME-UHFFFAOYSA-N
XLogP2.85
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.49
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118008728) is 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is COc1nn(-c2ccc(C(F)(F)F)nc2)cc1CNC(=O)C1CC(F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is LXYWSBOWXXFXME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F5N5O4S/c1-36-21-13(11-31(30-21)16-4-7-19(28-10-16)22(25,26)27)9-29-20(33)18-8-15(24)12-32(18)37(34,35)17-5-2-14(23)3-6-17/h2-7,10-11,15,18H,8-9,12H2,1H3,(H,29,33).
What are the key properties of 4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 545.49 g/mol, XLogP of 2.85, 7 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-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).