(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide

C22H22F4N6O4S — CID 145136326

IUPAC(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22F4N6O4S/c1-13-3-8-18(32(13)37(34,35)17-6-4-15(23)5-7-17)19(33)27-9-14-12-31(30-20(14)36-2)16-10-28-21(29-11-16)22(24,25)26/h4-7,10-13,18H,3,8-9H2,1-2H3,(H,27,33)/t13-,18-/m0/s1
InChIKeyUOXZQYZDQANFCD-UGSOOPFHSA-N
MW542.52 g/mol
LogP2.69
Rot. Bonds7

About (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide

(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide (PubChem CID 145136326) has the molecular formula C22H22F4N6O4S and a molecular weight of 542.52 g/mol. Its IUPAC name is (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
PubChem CID145136326
Molecular FormulaC22H22F4N6O4S
Molecular Weight542.52 g/mol
Exact Mass542.14
IUPAC Name(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C22H22F4N6O4S/c1-13-3-8-18(32(13)37(34,35)17-6-4-15(23)5-7-17)19(33)27-9-14-12-31(30-20(14)36-2)16-10-28-21(29-11-16)22(24,25)26/h4-7,10-13,18H,3,8-9H2,1-2H3,(H,27,33)/t13-,18-/m0/s1
InChIKeyUOXZQYZDQANFCD-UGSOOPFHSA-N
XLogP2.69
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.52
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

US11236046, Example 153
CID 118019709
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[5-(trifluoromethyl)pyrazin-2-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118019743
US11236046, Example 132
CID 118019751
(2R,3S)-3-fluoro-1-(4-fluorophenylsulfonyl)-N-((3-methoxy-1-(6-(trifluoromethyl)pyridin-3-yl)-1H-pyrazol-4-yl)methyl)pyrrolidine-2-carboxamide
CID 118019758
US11236046, Example 125
CID 118019796
US10597383, Example 29
CID 134192050
US10766878, Example 8
CID 134203646
US10597383, Example 34
CID 138608570
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide
CID 118008524
(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)pyridin-3-yl]pyrazol-4-yl]methyl]-2-methylpyrrolidine-2-carboxamide
CID 118008526
4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008728
(2R,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[6-(trifluoromethyl)-3-pyridinyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
CID 118008730

Frequently Asked Questions

What is the IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide (CID 145136326) is (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1CC[C@H](C)N1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?
The InChIKey is UOXZQYZDQANFCD-UGSOOPFHSA-N. The full InChI is InChI=1S/C22H22F4N6O4S/c1-13-3-8-18(32(13)37(34,35)17-6-4-15(23)5-7-17)19(33)27-9-14-12-31(30-20(14)36-2)16-10-28-21(29-11-16)22(24,25)26/h4-7,10-13,18H,3,8-9H2,1-2H3,(H,27,33)/t13-,18-/m0/s1.
What are the key properties of (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide?
(2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide has a molecular weight of 542.52 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5S)-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]-5-methylpyrrolidine-2-carboxamide is sourced from PubChem (CID 145136326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).