(3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

C25H20F8N4O3 — CID 144542907

IUPAC(3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2cc(C3=CC(F)=CCC(COC(C(F)(F)F)C(F)(F)F)=C3)n(-c3ccc(F)cc3)n2)CN1
InChIInChI=1S/C25H20F8N4O3/c26-16-3-5-18(6-4-16)37-19(10-20(36-37)35-22(39)15-9-21(38)34-11-15)14-7-13(1-2-17(27)8-14)12-40-23(24(28,29)30)25(31,32)33/h2-8,10,15,23H,1,9,11-12H2,(H,34,38)(H,35,36,39)/t15-/m0/s1
InChIKeyOAYADXPZWRCBHT-HNNXBMFYSA-N
MW576.44 g/mol
LogP5.16
Rot. Bonds7

About (3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide

(3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 144542907) has the molecular formula C25H20F8N4O3 and a molecular weight of 576.44 g/mol. Its IUPAC name is (3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID144542907
Molecular FormulaC25H20F8N4O3
Molecular Weight576.44 g/mol
Exact Mass576.14
IUPAC Name(3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2cc(C3=CC(F)=CCC(COC(C(F)(F)F)C(F)(F)F)=C3)n(-c3ccc(F)cc3)n2)CN1
InChIInChI=1S/C25H20F8N4O3/c26-16-3-5-18(6-4-16)37-19(10-20(36-37)35-22(39)15-9-21(38)34-11-15)14-7-13(1-2-17(27)8-14)12-40-23(24(28,29)30)25(31,32)33/h2-8,10,15,23H,1,9,11-12H2,(H,34,38)(H,35,36,39)/t15-/m0/s1
InChIKeyOAYADXPZWRCBHT-HNNXBMFYSA-N
XLogP5.16
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.44
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-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

Related Compounds

(3S)-N-[5-[3-fluoro-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 71287884
(3S)-N-[5-[3-chloro-5-[(1,1,1-trifluoro-2-methylbut-3-en-2-yl)oxymethyl]phenyl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 163981176
(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
(3S)-N-[5-[3-(iodomethyl)-5-[[(2R)-1,1,1-trifluoropropan-2-yl]oxymethyl]phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89424187
5-oxo-N-[1-phenyl-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 162540510
(3S)-N-[1-(4-chlorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476956
(3R)-5-oxo-N-[1-phenyl-5-[3-(3,3,3-trifluoropropoxy)phenyl]pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 90657001
(3S)-N-[5-[3-(2-methylpropoxy)phenyl]-1-phenylpyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476932
(3R)-N-[1-(3-methoxyphenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 90657003
N-[1-(3-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-6-oxopiperidine-3-carboxamide
CID 89476909
(3S)-5-oxo-N-[1-[3-(propan-2-yloxymethyl)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]pyrrolidine-3-carboxamide
CID 89476612
(3S)-N-[1-[4-fluoro-3-(2-methoxyethoxy)phenyl]-5-(3-propylphenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
CID 89476607

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 144542907) is (3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is O=C1C[C@H](C(=O)Nc2cc(C3=CC(F)=CCC(COC(C(F)(F)F)C(F)(F)F)=C3)n(-c3ccc(F)cc3)n2)CN1.
What is the InChIKey of (3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is OAYADXPZWRCBHT-HNNXBMFYSA-N. The full InChI is InChI=1S/C25H20F8N4O3/c26-16-3-5-18(6-4-16)37-19(10-20(36-37)35-22(39)15-9-21(38)34-11-15)14-7-13(1-2-17(27)8-14)12-40-23(24(28,29)30)25(31,32)33/h2-8,10,15,23H,1,9,11-12H2,(H,34,38)(H,35,36,39)/t15-/m0/s1.
What are the key properties of (3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 576.44 g/mol, XLogP of 5.16, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[5-[3-fluoro-6-(1,1,1,3,3,3-hexafluoropropan-2-yloxymethyl)cyclohepta-1,3,6-trien-1-yl]-1-(4-fluorophenyl)pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 144542907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).