4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one

C26H28F2N2O6S — CID 118284345

IUPAC4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one
SMILESCS(=O)(=O)C1CN(CCOc2ccc(N3CC=C(Oc4ccc(C5CC5)cc4)C3=O)cc2OC(F)F)C1
InChIInChI=1S/C26H28F2N2O6S/c1-37(32,33)21-15-29(16-21)12-13-34-22-9-6-19(14-24(22)36-26(27)28)30-11-10-23(25(30)31)35-20-7-4-18(5-8-20)17-2-3-17/h4-10,14,17,21,26H,2-3,11-13,15-16H2,1H3
InChIKeyZHWQJQYMKDYXFK-UHFFFAOYSA-N
MW534.58 g/mol
LogP3.58
Rot. Bonds11

About 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one

4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one (PubChem CID 118284345) has the molecular formula C26H28F2N2O6S and a molecular weight of 534.58 g/mol. Its IUPAC name is 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one.

Molecular Properties

Compound Name4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one
PubChem CID118284345
Molecular FormulaC26H28F2N2O6S
Molecular Weight534.58 g/mol
Exact Mass534.16
IUPAC Name4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one
SMILESCS(=O)(=O)C1CN(CCOc2ccc(N3CC=C(Oc4ccc(C5CC5)cc4)C3=O)cc2OC(F)F)C1
InChIInChI=1S/C26H28F2N2O6S/c1-37(32,33)21-15-29(16-21)12-13-34-22-9-6-19(14-24(22)36-26(27)28)30-11-10-23(25(30)31)35-20-7-4-18(5-8-20)17-2-3-17/h4-10,14,17,21,26H,2-3,11-13,15-16H2,1H3
InChIKeyZHWQJQYMKDYXFK-UHFFFAOYSA-N
XLogP3.58
TPSA85.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-(4-cyclopropylphenoxy)-1-[3-ethyl-4-(2-piperidin-1-ylethoxy)phenyl]-2H-pyrrol-5-one
CID 118284339
4-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-2H-pyrrol-5-one
CID 118284335
tert-butyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate
CID 118284326
benzyl N-[1-[2-[4-[4-(4-cyclopropylphenoxy)-5-oxo-2H-pyrrol-1-yl]-2-methoxyphenoxy]ethyl]azetidin-3-yl]carbamate
CID 118284324
1-[4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]-4-(4-phenylphenoxy)-2H-pyrrol-5-one
CID 118284379
4-(4-cyclopropylphenoxy)-1-[3-methoxy-4-(morpholin-4-ylmethyl)phenyl]-2H-pyrrol-5-one
CID 118284420
4-(4-cyclopropylphenoxy)-1-[1-[2-(3-hydroxy-3-methylazetidin-1-yl)ethyl]indazol-5-yl]-2H-pyrrol-5-one
CID 118284403
1-[4-(2,2-dimethylpropoxy)-3-methoxyphenyl]-4-(4-methylphenoxy)-2H-pyrrol-5-one
CID 126651608
(3S)-3-(4-cyclopropylphenoxy)-1-[4-[2-[(3R)-3-hydroxypyrrolidin-1-yl]ethoxy]-3-methoxyphenyl]pyrrolidin-2-one
CID 73387452
(3S)-3-(4-cyclopropylphenoxy)-1-[3-ethyl-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]pyrrolidin-2-one
CID 73386757
(3S)-3-(4-cyclopropylphenoxy)-1-[3-methyl-4-(2-pyrrolidin-1-ylethoxy)phenyl]pyrrolidin-2-one
CID 73387814
N-[2-[4-[(3S)-3-(4-cyclopropylphenoxy)-2-oxopyrrolidin-1-yl]-2-ethylphenoxy]ethyl]methanesulfonamide
CID 118287741

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one?
The IUPAC name of 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one (CID 118284345) is 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one.
What is the SMILES notation for 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one?
The canonical SMILES for 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one is CS(=O)(=O)C1CN(CCOc2ccc(N3CC=C(Oc4ccc(C5CC5)cc4)C3=O)cc2OC(F)F)C1.
What is the InChIKey of 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one?
The InChIKey is ZHWQJQYMKDYXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N2O6S/c1-37(32,33)21-15-29(16-21)12-13-34-22-9-6-19(14-24(22)36-26(27)28)30-11-10-23(25(30)31)35-20-7-4-18(5-8-20)17-2-3-17/h4-10,14,17,21,26H,2-3,11-13,15-16H2,1H3.
What are the key properties of 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one?
4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one has a molecular weight of 534.58 g/mol, XLogP of 3.58, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyclopropylphenoxy)-1-[3-(difluoromethoxy)-4-[2-(3-methylsulfonylazetidin-1-yl)ethoxy]phenyl]-2H-pyrrol-5-one is sourced from PubChem (CID 118284345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).