(3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C26H26F4N4O5 — CID 89476734

IUPAC(3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCCOc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)ccc1F
InChIInChI=1S/C26H26F4N4O5/c1-37-7-8-39-22-11-19(5-6-20(22)27)34-21(12-23(33-34)32-25(36)18-10-24(35)31-13-18)17-4-2-3-16(9-17)14-38-15-26(28,29)30/h2-6,9,11-12,18H,7-8,10,13-15H2,1H3,(H,31,35)(H,32,33,36)/t18-/m0/s1
InChIKeyQQHWAEFKDFYBCK-SFHVURJKSA-N
MW550.51 g/mol
LogP3.86
Rot. Bonds11

About (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476734) has the molecular formula C26H26F4N4O5 and a molecular weight of 550.51 g/mol. Its IUPAC name is (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID89476734
Molecular FormulaC26H26F4N4O5
Molecular Weight550.51 g/mol
Exact Mass550.18
IUPAC Name(3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESCOCCOc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)ccc1F
InChIInChI=1S/C26H26F4N4O5/c1-37-7-8-39-22-11-19(5-6-20(22)27)34-21(12-23(33-34)32-25(36)18-10-24(35)31-13-18)17-4-2-3-16(9-17)14-38-15-26(28,29)30/h2-6,9,11-12,18H,7-8,10,13-15H2,1H3,(H,31,35)(H,32,33,36)/t18-/m0/s1
InChIKeyQQHWAEFKDFYBCK-SFHVURJKSA-N
XLogP3.86
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.51
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89476734) is (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is COCCOc1cc(-n2nc(NC(=O)[C@@H]3CNC(=O)C3)cc2-c2cccc(COCC(F)(F)F)c2)ccc1F.
What is the InChIKey of (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is QQHWAEFKDFYBCK-SFHVURJKSA-N. The full InChI is InChI=1S/C26H26F4N4O5/c1-37-7-8-39-22-11-19(5-6-20(22)27)34-21(12-23(33-34)32-25(36)18-10-24(35)31-13-18)17-4-2-3-16(9-17)14-38-15-26(28,29)30/h2-6,9,11-12,18H,7-8,10,13-15H2,1H3,(H,31,35)(H,32,33,36)/t18-/m0/s1.
What are the key properties of (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 550.51 g/mol, XLogP of 3.86, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-[3-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).