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

C23H18F6N4O3S — CID 118008384

IUPAC(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(F)cc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F6N4O3S/c24-15-1-3-17(4-2-15)37(35,36)33-6-5-18(26)21(33)22(34)32-10-13-7-14(9-16(25)8-13)19-11-31-20(12-30-19)23(27,28)29/h1-4,7-9,11-12,18,21H,5-6,10H2,(H,32,34)/t18-,21-/m0/s1
InChIKeyGGXOOEKRZGSFIG-RXVVDRJESA-N
MW544.48 g/mol
LogP3.86
Rot. Bonds6

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

(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118008384) has the molecular formula C23H18F6N4O3S and a molecular weight of 544.48 g/mol. Its IUPAC name is (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide
PubChem CID118008384
Molecular FormulaC23H18F6N4O3S
Molecular Weight544.48 g/mol
Exact Mass544.10
IUPAC Name(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide
SMILESO=C(NCc1cc(F)cc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C23H18F6N4O3S/c24-15-1-3-17(4-2-15)37(35,36)33-6-5-18(26)21(33)22(34)32-10-13-7-14(9-16(25)8-13)19-11-31-20(12-30-19)23(27,28)29/h1-4,7-9,11-12,18,21H,5-6,10H2,(H,32,34)/t18-,21-/m0/s1
InChIKeyGGXOOEKRZGSFIG-RXVVDRJESA-N
XLogP3.86
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.48
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide (CID 118008384) is (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide is O=C(NCc1cc(F)cc(-c2cnc(C(F)(F)F)cn2)c1)[C@@H]1[C@@H](F)CCN1S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is GGXOOEKRZGSFIG-RXVVDRJESA-N. The full InChI is InChI=1S/C23H18F6N4O3S/c24-15-1-3-17(4-2-15)37(35,36)33-6-5-18(26)21(33)22(34)32-10-13-7-14(9-16(25)8-13)19-11-31-20(12-30-19)23(27,28)29/h1-4,7-9,11-12,18,21H,5-6,10H2,(H,32,34)/t18-,21-/m0/s1.
What are the key properties of (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide?
(2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 544.48 g/mol, XLogP of 3.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-3-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-fluoro-5-[5-(trifluoromethyl)pyrazin-2-yl]phenyl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118008384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).