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

C23H21F5N4O3 — CID 144542777

IUPAC(3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)NC2C=C(c3cc(F)cc(COCC(F)(F)F)c3)N(c3ccc(F)cc3)N2)CN1
InChIInChI=1S/C23H21F5N4O3/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/h1-7,9,15,20,31H,8,10-12H2,(H,29,33)(H,30,34)/t15-,20?/m0/s1
InChIKeyOWQALAQIMKHUIH-OOJLDXBWSA-N
MW496.44 g/mol
LogP2.99
Rot. Bonds7

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

(3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 144542777) has the molecular formula C23H21F5N4O3 and a molecular weight of 496.44 g/mol. Its IUPAC name is (3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID144542777
Molecular FormulaC23H21F5N4O3
Molecular Weight496.44 g/mol
Exact Mass496.15
IUPAC Name(3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)NC2C=C(c3cc(F)cc(COCC(F)(F)F)c3)N(c3ccc(F)cc3)N2)CN1
InChIInChI=1S/C23H21F5N4O3/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/h1-7,9,15,20,31H,8,10-12H2,(H,29,33)(H,30,34)/t15-,20?/m0/s1
InChIKeyOWQALAQIMKHUIH-OOJLDXBWSA-N
XLogP2.99
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.44
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide (CID 144542777) is (3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide is O=C1C[C@H](C(=O)NC2C=C(c3cc(F)cc(COCC(F)(F)F)c3)N(c3ccc(F)cc3)N2)CN1.
What is the InChIKey of (3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OWQALAQIMKHUIH-OOJLDXBWSA-N. The full InChI is InChI=1S/C23H21F5N4O3/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/h1-7,9,15,20,31H,8,10-12H2,(H,29,33)(H,30,34)/t15-,20?/m0/s1.
What are the key properties of (3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 496.44 g/mol, XLogP of 2.99, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[2-(4-fluorophenyl)-3-[3-fluoro-5-(2,2,2-trifluoroethoxymethyl)phenyl]-1,5-dihydropyrazol-5-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 144542777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).