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

C21H16F4N4O3 — CID 89476618

IUPAC(3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1
InChIInChI=1S/C21H16F4N4O3/c22-15-6-1-2-7-16(15)29-17(12-4-3-5-14(8-12)32-21(23,24)25)10-18(28-29)27-20(31)13-9-19(30)26-11-13/h1-8,10,13H,9,11H2,(H,26,30)(H,27,28,31)/t13-/m0/s1
InChIKeyRWEPYHXXKILURJ-ZDUSSCGKSA-N
MW448.38 g/mol
LogP3.65
Rot. Bonds5

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

(3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (PubChem CID 89476618) has the molecular formula C21H16F4N4O3 and a molecular weight of 448.38 g/mol. Its IUPAC name is (3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
PubChem CID89476618
Molecular FormulaC21H16F4N4O3
Molecular Weight448.38 g/mol
Exact Mass448.12
IUPAC Name(3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide
SMILESO=C1C[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1
InChIInChI=1S/C21H16F4N4O3/c22-15-6-1-2-7-16(15)29-17(12-4-3-5-14(8-12)32-21(23,24)25)10-18(28-29)27-20(31)13-9-19(30)26-11-13/h1-8,10,13H,9,11H2,(H,26,30)(H,27,28,31)/t13-/m0/s1
InChIKeyRWEPYHXXKILURJ-ZDUSSCGKSA-N
XLogP3.65
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.38
LogP ≤ 53.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide (CID 89476618) is (3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is O=C1C[C@H](C(=O)Nc2cc(-c3cccc(OC(F)(F)F)c3)n(-c3ccccc3F)n2)CN1.
What is the InChIKey of (3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
The InChIKey is RWEPYHXXKILURJ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H16F4N4O3/c22-15-6-1-2-7-16(15)29-17(12-4-3-5-14(8-12)32-21(23,24)25)10-18(28-29)27-20(31)13-9-19(30)26-11-13/h1-8,10,13H,9,11H2,(H,26,30)(H,27,28,31)/t13-/m0/s1.
What are the key properties of (3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide?
(3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide has a molecular weight of 448.38 g/mol, XLogP of 3.65, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[1-(2-fluorophenyl)-5-[3-(trifluoromethoxy)phenyl]pyrazol-3-yl]-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 89476618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).