(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

C21H19F5N6O4S — CID 118008137

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1n[nH]c(-c2cnc(C(F)(F)F)cn2)c1CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19F5N6O4S/c1-36-20-14(18(30-31-20)15-8-28-17(9-27-15)21(24,25)26)7-29-19(33)16-6-12(23)10-32(16)37(34,35)13-4-2-11(22)3-5-13/h2-5,8-9,12,16H,6-7,10H2,1H3,(H,29,33)(H,30,31)/t12-,16+/m1/s1
InChIKeyJXKUWRZCNALRMS-WBMJQRKESA-N
MW546.48 g/mol
LogP2.45
Rot. Bonds7

About (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008137) has the molecular formula C21H19F5N6O4S and a molecular weight of 546.48 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118008137
Molecular FormulaC21H19F5N6O4S
Molecular Weight546.48 g/mol
Exact Mass546.11
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1n[nH]c(-c2cnc(C(F)(F)F)cn2)c1CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19F5N6O4S/c1-36-20-14(18(30-31-20)15-8-28-17(9-27-15)21(24,25)26)7-29-19(33)16-6-12(23)10-32(16)37(34,35)13-4-2-11(22)3-5-13/h2-5,8-9,12,16H,6-7,10H2,1H3,(H,29,33)(H,30,31)/t12-,16+/m1/s1
InChIKeyJXKUWRZCNALRMS-WBMJQRKESA-N
XLogP2.45
TPSA130.17 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118008137) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is COc1n[nH]c(-c2cnc(C(F)(F)F)cn2)c1CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is JXKUWRZCNALRMS-WBMJQRKESA-N. The full InChI is InChI=1S/C21H19F5N6O4S/c1-36-20-14(18(30-31-20)15-8-28-17(9-27-15)21(24,25)26)7-29-19(33)16-6-12(23)10-32(16)37(34,35)13-4-2-11(22)3-5-13/h2-5,8-9,12,16H,6-7,10H2,1H3,(H,29,33)(H,30,31)/t12-,16+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 546.48 g/mol, XLogP of 2.45, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-5-[5-(trifluoromethyl)pyrazin-2-yl]-1H-pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).