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

C23H21F5N4O4S — CID 118019748

IUPAC(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H21F5N4O4S/c1-36-22-14(12-31(30-22)18-7-5-15(6-8-18)23(26,27)28)11-29-21(33)20-10-17(25)13-32(20)37(34,35)19-4-2-3-16(24)9-19/h2-9,12,17,20H,10-11,13H2,1H3,(H,29,33)/t17-,20+/m1/s1
InChIKeyWDMXXUBLSSBLHB-XLIONFOSSA-N
MW544.50 g/mol
LogP3.46
Rot. Bonds7

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

(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019748) has the molecular formula C23H21F5N4O4S and a molecular weight of 544.50 g/mol. Its IUPAC name is (2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019748
Molecular FormulaC23H21F5N4O4S
Molecular Weight544.50 g/mol
Exact Mass544.12
IUPAC Name(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C23H21F5N4O4S/c1-36-22-14(12-31(30-22)18-7-5-15(6-8-18)23(26,27)28)11-29-21(33)20-10-17(25)13-32(20)37(34,35)19-4-2-3-16(24)9-19/h2-9,12,17,20H,10-11,13H2,1H3,(H,29,33)/t17-,20+/m1/s1
InChIKeyWDMXXUBLSSBLHB-XLIONFOSSA-N
XLogP3.46
TPSA93.53 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.50
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118019748) is (2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is COc1nn(-c2ccc(C(F)(F)F)cc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of (2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is WDMXXUBLSSBLHB-XLIONFOSSA-N. The full InChI is InChI=1S/C23H21F5N4O4S/c1-36-22-14(12-31(30-22)18-7-5-15(6-8-18)23(26,27)28)11-29-21(33)20-10-17(25)13-32(20)37(34,35)19-4-2-3-16(24)9-19/h2-9,12,17,20H,10-11,13H2,1H3,(H,29,33)/t17-,20+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 544.50 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(3-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[4-(trifluoromethyl)phenyl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).