3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one

C28H27F3N4O3 — CID 69159955

IUPAC3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one
SMILESCCNc1cc(-c2cc(C)cc(-c3cnco3)c2)cn(-c2cc(N3CC[C@H](O)C3)ccc2C(F)(F)F)c1=O
InChIInChI=1S/C28H27F3N4O3/c1-3-33-24-11-20(18-8-17(2)9-19(10-18)26-13-32-16-38-26)14-35(27(24)37)25-12-21(34-7-6-22(36)15-34)4-5-23(25)28(29,30)31/h4-5,8-14,16,22,33,36H,3,6-7,15H2,1-2H3/t22-/m0/s1
InChIKeyYCGOOYUNGGJLEO-QFIPXVFZSA-N
MW524.54 g/mol
LogP5.49
Rot. Bonds6

About 3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one

3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one (PubChem CID 69159955) has the molecular formula C28H27F3N4O3 and a molecular weight of 524.54 g/mol. Its IUPAC name is 3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one.

Molecular Properties

Compound Name3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one
PubChem CID69159955
Molecular FormulaC28H27F3N4O3
Molecular Weight524.54 g/mol
Exact Mass524.20
IUPAC Name3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one
SMILESCCNc1cc(-c2cc(C)cc(-c3cnco3)c2)cn(-c2cc(N3CC[C@H](O)C3)ccc2C(F)(F)F)c1=O
InChIInChI=1S/C28H27F3N4O3/c1-3-33-24-11-20(18-8-17(2)9-19(10-18)26-13-32-16-38-26)14-35(27(24)37)25-12-21(34-7-6-22(36)15-34)4-5-23(25)28(29,30)31/h4-5,8-14,16,22,33,36H,3,6-7,15H2,1-2H3/t22-/m0/s1
InChIKeyYCGOOYUNGGJLEO-QFIPXVFZSA-N
XLogP5.49
TPSA83.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.54
LogP ≤ 55.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one?
The IUPAC name of 3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one (CID 69159955) is 3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one.
What is the SMILES notation for 3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one?
The canonical SMILES for 3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one is CCNc1cc(-c2cc(C)cc(-c3cnco3)c2)cn(-c2cc(N3CC[C@H](O)C3)ccc2C(F)(F)F)c1=O.
What is the InChIKey of 3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one?
The InChIKey is YCGOOYUNGGJLEO-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H27F3N4O3/c1-3-33-24-11-20(18-8-17(2)9-19(10-18)26-13-32-16-38-26)14-35(27(24)37)25-12-21(34-7-6-22(36)15-34)4-5-23(25)28(29,30)31/h4-5,8-14,16,22,33,36H,3,6-7,15H2,1-2H3/t22-/m0/s1.
What are the key properties of 3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one?
3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one has a molecular weight of 524.54 g/mol, XLogP of 5.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethylamino)-1-[5-[(3S)-3-hydroxypyrrolidin-1-yl]-2-(trifluoromethyl)phenyl]-5-[3-methyl-5-(1,3-oxazol-5-yl)phenyl]pyridin-2-one is sourced from PubChem (CID 69159955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).