(3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C25H24F4N4O4 — CID 89476944

IUPAC(3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1
InChIInChI=1S/C25H24F4N4O4/c1-2-37-18-6-7-19(26)21(10-18)33-20(11-22(32-33)31-24(35)17-9-23(34)30-12-17)16-5-3-4-15(8-16)13-36-14-25(27,28)29/h3-8,10-11,17H,2,9,12-14H2,1H3,(H,30,34)(H,31,32,35)/t17-/m0/s1
InChIKeyAUGGRFNASCTQDF-KRWDZBQOSA-N
MW520.48 g/mol
LogP4.23
Rot. Bonds9

About (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476944) has the molecular formula C25H24F4N4O4 and a molecular weight of 520.48 g/mol. Its IUPAC name is (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID89476944
Molecular FormulaC25H24F4N4O4
Molecular Weight520.48 g/mol
Exact Mass520.17
IUPAC Name(3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1
InChIInChI=1S/C25H24F4N4O4/c1-2-37-18-6-7-19(26)21(10-18)33-20(11-22(32-33)31-24(35)17-9-23(34)30-12-17)16-5-3-4-15(8-16)13-36-14-25(27,28)29/h3-8,10-11,17H,2,9,12-14H2,1H3,(H,30,34)(H,31,32,35)/t17-/m0/s1
InChIKeyAUGGRFNASCTQDF-KRWDZBQOSA-N
XLogP4.23
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.48
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(3R)-N-[1-(2-fluorophenyl)-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 90656989
(3S)-N-[1-(2-fluorophenyl)-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476870
(3S)-5-oxo-N-[1-phenyl-5-[3-[[(2S)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 89476715
(2R)-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-2-carboxamide
CID 89476634
(3R,4R)-4-methyl-5-oxo-N-[1-phenyl-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 89476636
(3R)-5-oxo-N-[1-phenyl-5-[3-(3,3,3-trifluoropropoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 90657001
(3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476607
(4S)-4-[2-[1-(4-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]acetyl]pyrrolidin-2-one
CID 169320354
(3S)-N-[1-(2-methoxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89477035
(3S)-5-oxo-N-[5-(3-propylphenyl)-1-(trifluoromethyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 90656984
(3S)-N-[1-(3-hydroxyphenyl)-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476601
(3S)-N-[1-(3-chlorophenyl)-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89477020

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89476944) is (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is CCOc1ccc(F)c(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)c1.
What is the InChIKey of (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is AUGGRFNASCTQDF-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H24F4N4O4/c1-2-37-18-6-7-19(26)21(10-18)33-20(11-22(32-33)31-24(35)17-9-23(34)30-12-17)16-5-3-4-15(8-16)13-36-14-25(27,28)29/h3-8,10-11,17H,2,9,12-14H2,1H3,(H,30,34)(H,31,32,35)/t17-/m0/s1.
What are the key properties of (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 520.48 g/mol, XLogP of 4.23, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(5-ethoxy-2-fluorophenyl)-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).