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

C23H19F5N4O3 — CID 71287723

IUPAC(3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2cc(-c3cc(F)cc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1
InChIInChI=1S/C23H19F5N4O3/c24-16-1-3-18(4-2-16)32-19(9-20(31-32)30-22(34)15-8-21(33)29-10-15)14-5-13(6-17(25)7-14)11-35-12-23(26,27)28/h1-7,9,15H,8,10-12H2,(H,29,33)(H,30,31,34)/t15-/m0/s1
InChIKeyPTJHEVIXJXGYQL-HNNXBMFYSA-N
MW494.42 g/mol
LogP3.97
Rot. Bonds7

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

(3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 71287723) has the molecular formula C23H19F5N4O3 and a molecular weight of 494.42 g/mol. Its IUPAC name is (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID71287723
Molecular FormulaC23H19F5N4O3
Molecular Weight494.42 g/mol
Exact Mass494.14
IUPAC Name(3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2cc(-c3cc(F)cc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1
InChIInChI=1S/C23H19F5N4O3/c24-16-1-3-18(4-2-16)32-19(9-20(31-32)30-22(34)15-8-21(33)29-10-15)14-5-13(6-17(25)7-14)11-35-12-23(26,27)28/h1-7,9,15H,8,10-12H2,(H,29,33)(H,30,31,34)/t15-/m0/s1
InChIKeyPTJHEVIXJXGYQL-HNNXBMFYSA-N
XLogP3.97
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.42
LogP ≤ 53.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 71287723) is (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is O=C1C[C@H](C(=O)Nc2cc(-c3cc(F)cc(COCC(F)(F)F)c3)n(-c3ccc(F)cc3)n2)CN1.
What is the InChIKey of (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is PTJHEVIXJXGYQL-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H19F5N4O3/c24-16-1-3-18(4-2-16)32-19(9-20(31-32)30-22(34)15-8-21(33)29-10-15)14-5-13(6-17(25)7-14)11-35-12-23(26,27)28/h1-7,9,15H,8,10-12H2,(H,29,33)(H,30,31,34)/t15-/m0/s1.
What are the key properties of (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 494.42 g/mol, XLogP of 3.97, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(4-fluorophenyl)-5-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 71287723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).