(3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone

C22H23FN4O — CID 46990570

IUPAC(3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone
SMILESCCc1ncc(-c2cc(C(=O)N3CCC(C)(C)C3)c3ccc(F)cc3n2)cn1
InChIInChI=1S/C22H23FN4O/c1-4-20-24-11-14(12-25-20)18-10-17(16-6-5-15(23)9-19(16)26-18)21(28)27-8-7-22(2,3)13-27/h5-6,9-12H,4,7-8,13H2,1-3H3
InChIKeyNWUKLUGQZLOASX-UHFFFAOYSA-N
MW378.45 g/mol
LogP4.27
Rot. Bonds3

About (3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone

(3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone (PubChem CID 46990570) has the molecular formula C22H23FN4O and a molecular weight of 378.45 g/mol. Its IUPAC name is (3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone.

Molecular Properties

Compound Name(3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone
PubChem CID46990570
Molecular FormulaC22H23FN4O
Molecular Weight378.45 g/mol
Exact Mass378.19
IUPAC Name(3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone
SMILESCCc1ncc(-c2cc(C(=O)N3CCC(C)(C)C3)c3ccc(F)cc3n2)cn1
InChIInChI=1S/C22H23FN4O/c1-4-20-24-11-14(12-25-20)18-10-17(16-6-5-15(23)9-19(16)26-18)21(28)27-8-7-22(2,3)13-27/h5-6,9-12H,4,7-8,13H2,1-3H3
InChIKeyNWUKLUGQZLOASX-UHFFFAOYSA-N
XLogP4.27
TPSA58.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.45
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone?
The IUPAC name of (3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone (CID 46990570) is (3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone.
What is the SMILES notation for (3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone?
The canonical SMILES for (3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone is CCc1ncc(-c2cc(C(=O)N3CCC(C)(C)C3)c3ccc(F)cc3n2)cn1.
What is the InChIKey of (3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone?
The InChIKey is NWUKLUGQZLOASX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN4O/c1-4-20-24-11-14(12-25-20)18-10-17(16-6-5-15(23)9-19(16)26-18)21(28)27-8-7-22(2,3)13-27/h5-6,9-12H,4,7-8,13H2,1-3H3.
What are the key properties of (3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone?
(3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone has a molecular weight of 378.45 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,3-dimethylpyrrolidin-1-yl)-[2-(2-ethylpyrimidin-5-yl)-7-fluoroquinolin-4-yl]methanone is sourced from PubChem (CID 46990570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).