N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide

C24H24BrClF2N4O3 — CID 66927784

IUPACN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
SMILESCOC1CN(CCOc2ccc(NC(=O)C(F)(F)c3ccc(Cl)cc3)cc2-c2c(Br)cnn2C)C1
InChIInChI=1S/C24H24BrClF2N4O3/c1-31-22(20(25)12-29-31)19-11-17(7-8-21(19)35-10-9-32-13-18(14-32)34-2)30-23(33)24(27,28)15-3-5-16(26)6-4-15/h3-8,11-12,18H,9-10,13-14H2,1-2H3,(H,30,33)
InChIKeyJZHXYXWMKGQFIJ-UHFFFAOYSA-N
MW569.83 g/mol
LogP4.94
Rot. Bonds9

About N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide

N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide (PubChem CID 66927784) has the molecular formula C24H24BrClF2N4O3 and a molecular weight of 569.83 g/mol. Its IUPAC name is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
PubChem CID66927784
Molecular FormulaC24H24BrClF2N4O3
Molecular Weight569.83 g/mol
Exact Mass568.07
IUPAC NameN-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
SMILESCOC1CN(CCOc2ccc(NC(=O)C(F)(F)c3ccc(Cl)cc3)cc2-c2c(Br)cnn2C)C1
InChIInChI=1S/C24H24BrClF2N4O3/c1-31-22(20(25)12-29-31)19-11-17(7-8-21(19)35-10-9-32-13-18(14-32)34-2)30-23(33)24(27,28)15-3-5-16(26)6-4-15/h3-8,11-12,18H,9-10,13-14H2,1-2H3,(H,30,33)
InChIKeyJZHXYXWMKGQFIJ-UHFFFAOYSA-N
XLogP4.94
TPSA68.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.83
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
CID 67193233
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-[(3S)-3-hydroxypyrrolidin-1-yl]ethoxy]phenyl]-4-chlorobenzamide
CID 66928715
1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
CID 66928386
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-hydroxyphenyl]-3-(4-chlorophenyl)urea;1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 159161626
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea
CID 11619867
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methoxypiperidin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66927919
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyridin-4-ylethoxy)phenyl]-3-(4-chlorophenyl)urea
CID 11548218
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(4-hydroxypiperidin-1-yl)ethoxy]phenyl]-4-methylpentanamide
CID 66927844
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-morpholin-4-ylethoxy)phenyl]-4-fluorobenzamide
CID 66928354
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-2-ylethoxy)phenyl]-4-(trifluoromethyl)benzamide
CID 69370189
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-3-methylbut-2-enamide
CID 58964306
1-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[(4-methylphenyl)methoxy]phenyl]-3-(4-chlorophenyl)urea
CID 143265423

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide?
The IUPAC name of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide (CID 66927784) is N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide.
What is the SMILES notation for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide?
The canonical SMILES for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide is COC1CN(CCOc2ccc(NC(=O)C(F)(F)c3ccc(Cl)cc3)cc2-c2c(Br)cnn2C)C1.
What is the InChIKey of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide?
The InChIKey is JZHXYXWMKGQFIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24BrClF2N4O3/c1-31-22(20(25)12-29-31)19-11-17(7-8-21(19)35-10-9-32-13-18(14-32)34-2)30-23(33)24(27,28)15-3-5-16(26)6-4-15/h3-8,11-12,18H,9-10,13-14H2,1-2H3,(H,30,33).
What are the key properties of N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide?
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide has a molecular weight of 569.83 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide is sourced from PubChem (CID 66927784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).