4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one

C20H19F3N4O2 — CID 122512463

IUPAC4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cn(C)nc2C(F)(F)F)cc2ncccc12)C1CNC(=O)C1
InChIInChI=1S/C20H19F3N4O2/c1-11(13-8-18(28)25-9-13)29-17-7-12(6-16-14(17)4-3-5-24-16)15-10-27(2)26-19(15)20(21,22)23/h3-7,10-11,13H,8-9H2,1-2H3,(H,25,28)/t11-,13?/m1/s1
InChIKeyHSCNJCJFJLKFIZ-JTDNENJMSA-N
MW404.39 g/mol
LogP3.56
Rot. Bonds4

About 4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one

4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one (PubChem CID 122512463) has the molecular formula C20H19F3N4O2 and a molecular weight of 404.39 g/mol. Its IUPAC name is 4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one.

Molecular Properties

Compound Name4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
PubChem CID122512463
Molecular FormulaC20H19F3N4O2
Molecular Weight404.39 g/mol
Exact Mass404.15
IUPAC Name4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one
SMILESC[C@@H](Oc1cc(-c2cn(C)nc2C(F)(F)F)cc2ncccc12)C1CNC(=O)C1
InChIInChI=1S/C20H19F3N4O2/c1-11(13-8-18(28)25-9-13)29-17-7-12(6-16-14(17)4-3-5-24-16)15-10-27(2)26-19(15)20(21,22)23/h3-7,10-11,13H,8-9H2,1-2H3,(H,25,28)/t11-,13?/m1/s1
InChIKeyHSCNJCJFJLKFIZ-JTDNENJMSA-N
XLogP3.56
TPSA69.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The IUPAC name of 4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one (CID 122512463) is 4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one.
What is the SMILES notation for 4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The canonical SMILES for 4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one is C[C@@H](Oc1cc(-c2cn(C)nc2C(F)(F)F)cc2ncccc12)C1CNC(=O)C1.
What is the InChIKey of 4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
The InChIKey is HSCNJCJFJLKFIZ-JTDNENJMSA-N. The full InChI is InChI=1S/C20H19F3N4O2/c1-11(13-8-18(28)25-9-13)29-17-7-12(6-16-14(17)4-3-5-24-16)15-10-27(2)26-19(15)20(21,22)23/h3-7,10-11,13H,8-9H2,1-2H3,(H,25,28)/t11-,13?/m1/s1.
What are the key properties of 4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one?
4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one has a molecular weight of 404.39 g/mol, XLogP of 3.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-1-[7-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]quinolin-5-yl]oxyethyl]pyrrolidin-2-one is sourced from PubChem (CID 122512463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).