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

C21H19F5N6O4S — CID 118019751

IUPAC(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19F5N6O4S/c1-36-19-12(10-31(30-19)15-8-28-20(29-9-15)21(24,25)26)7-27-18(33)17-6-14(23)11-32(17)37(34,35)16-4-2-13(22)3-5-16/h2-5,8-10,14,17H,6-7,11H2,1H3,(H,27,33)/t14-,17+/m1/s1
InChIKeyPDCHRYNMRDSNLJ-PBHICJAKSA-N
MW546.48 g/mol
LogP2.25
Rot. Bonds7

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

(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (PubChem CID 118019751) 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-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
PubChem CID118019751
Molecular FormulaC21H19F5N6O4S
Molecular Weight546.48 g/mol
Exact Mass546.11
IUPAC Name(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide
SMILESCOc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=O)[C@@H]1C[C@@H](F)CN1S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C21H19F5N6O4S/c1-36-19-12(10-31(30-19)15-8-28-20(29-9-15)21(24,25)26)7-27-18(33)17-6-14(23)11-32(17)37(34,35)16-4-2-13(22)3-5-16/h2-5,8-10,14,17H,6-7,11H2,1H3,(H,27,33)/t14-,17+/m1/s1
InChIKeyPDCHRYNMRDSNLJ-PBHICJAKSA-N
XLogP2.25
TPSA119.31 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.48
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide (CID 118019751) is (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is COc1nn(-c2cnc(C(F)(F)F)nc2)cc1CNC(=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-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
The InChIKey is PDCHRYNMRDSNLJ-PBHICJAKSA-N. The full InChI is InChI=1S/C21H19F5N6O4S/c1-36-19-12(10-31(30-19)15-8-28-20(29-9-15)21(24,25)26)7-27-18(33)17-6-14(23)11-32(17)37(34,35)16-4-2-13(22)3-5-16/h2-5,8-10,14,17H,6-7,11H2,1H3,(H,27,33)/t14-,17+/m1/s1.
What are the key properties of (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide?
(2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide has a molecular weight of 546.48 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-4-fluoro-1-(4-fluorophenyl)sulfonyl-N-[[3-methoxy-1-[2-(trifluoromethyl)pyrimidin-5-yl]pyrazol-4-yl]methyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 118019751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).