[2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone

C18H18F3N3O4S — CID 119100478

IUPAC[2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
SMILESCCc1ncnc(OC2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)C2)c1F
InChIInChI=1S/C18H18F3N3O4S/c1-2-13-15(19)16(23-10-22-13)28-11-7-8-24(9-11)17(25)12-5-3-4-6-14(12)29(26,27)18(20)21/h3-6,10-11,18H,2,7-9H2,1H3
InChIKeyRNQAAOQFNBNNET-UHFFFAOYSA-N
MW429.42 g/mol
LogP2.47
Rot. Bonds6

About [2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone

[2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone (PubChem CID 119100478) has the molecular formula C18H18F3N3O4S and a molecular weight of 429.42 g/mol. Its IUPAC name is [2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
PubChem CID119100478
Molecular FormulaC18H18F3N3O4S
Molecular Weight429.42 g/mol
Exact Mass429.10
IUPAC Name[2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone
SMILESCCc1ncnc(OC2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)C2)c1F
InChIInChI=1S/C18H18F3N3O4S/c1-2-13-15(19)16(23-10-22-13)28-11-7-8-24(9-11)17(25)12-5-3-4-6-14(12)29(26,27)18(20)21/h3-6,10-11,18H,2,7-9H2,1H3
InChIKeyRNQAAOQFNBNNET-UHFFFAOYSA-N
XLogP2.47
TPSA89.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.42
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone 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

N-[2-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 124727920
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 129355507
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-3-phenylpropan-1-one
CID 121017693
ethyl (3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidine-1-carboxylate
CID 124891806
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(1-methyl-3-phenylpyrazol-5-yl)methanone
CID 124760622
1-[(3R)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 124892590
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-(4-propan-2-ylsulfonylphenyl)ethanone
CID 121017707
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-(2-methylimidazo[1,2-a]pyridin-3-yl)methanone
CID 124891846
1-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-methoxyethanone
CID 91815903
[2-(difluoromethylsulfonyl)phenyl]-(3-pyrimidin-2-yloxypiperidin-1-yl)methanone
CID 122243556
1-[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-2-pyrrol-1-ylethanone
CID 129354811
[(3S)-3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]-[3-(trifluoromethoxy)phenyl]methanone
CID 129356131

Frequently Asked Questions

What is the IUPAC name of [2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone?
The IUPAC name of [2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone (CID 119100478) is [2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone.
What is the SMILES notation for [2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone?
The canonical SMILES for [2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone is CCc1ncnc(OC2CCN(C(=O)c3ccccc3S(=O)(=O)C(F)F)C2)c1F.
What is the InChIKey of [2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone?
The InChIKey is RNQAAOQFNBNNET-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N3O4S/c1-2-13-15(19)16(23-10-22-13)28-11-7-8-24(9-11)17(25)12-5-3-4-6-14(12)29(26,27)18(20)21/h3-6,10-11,18H,2,7-9H2,1H3.
What are the key properties of [2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone?
[2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone has a molecular weight of 429.42 g/mol, XLogP of 2.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(difluoromethylsulfonyl)phenyl]-[3-(6-ethyl-5-fluoropyrimidin-4-yl)oxypyrrolidin-1-yl]methanone is sourced from PubChem (CID 119100478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).