N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide

C24H24Cl2F2N4O2 — CID 67193233

IUPACN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)C(F)(F)c2ccc(Cl)cc2)ccc1OCCN1CCCC1
InChIInChI=1S/C24H24Cl2F2N4O2/c1-31-22(20(26)15-29-31)19-14-18(8-9-21(19)34-13-12-32-10-2-3-11-32)30-23(33)24(27,28)16-4-6-17(25)7-5-16/h4-9,14-15H,2-3,10-13H2,1H3,(H,30,33)
InChIKeyCSGHVIFALYKLQR-UHFFFAOYSA-N
MW509.38 g/mol
LogP5.60
Rot. Bonds8

About N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide

N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide (PubChem CID 67193233) has the molecular formula C24H24Cl2F2N4O2 and a molecular weight of 509.38 g/mol. Its IUPAC name is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide.

Molecular Properties

Compound NameN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
PubChem CID67193233
Molecular FormulaC24H24Cl2F2N4O2
Molecular Weight509.38 g/mol
Exact Mass508.12
IUPAC NameN-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
SMILESCn1ncc(Cl)c1-c1cc(NC(=O)C(F)(F)c2ccc(Cl)cc2)ccc1OCCN1CCCC1
InChIInChI=1S/C24H24Cl2F2N4O2/c1-31-22(20(26)15-29-31)19-14-18(8-9-21(19)34-13-12-32-10-2-3-11-32)30-23(33)24(27,28)16-4-6-17(25)7-5-16/h4-9,14-15H,2-3,10-13H2,1H3,(H,30,33)
InChIKeyCSGHVIFALYKLQR-UHFFFAOYSA-N
XLogP5.60
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.38
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperidin-1-ylethoxy)phenyl]acetamide
CID 66927767
N-[3-(4-bromo-1-methylpyrazol-5-yl)-4-[2-(3-methoxyazetidin-1-yl)ethoxy]phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide
CID 66927784
1-[4-[2-(azepan-1-yl)ethoxy]-3-(4-bromo-1-methylpyrazol-5-yl)phenyl]-3-(4-chlorophenyl)urea
CID 66928386
1-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(3-hydroxyazetidin-1-yl)ethoxy]phenyl]-3-(4-chlorophenyl)urea
CID 11619867
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-morpholin-4-ylethoxy)phenyl]-3-(2,6-difluorophenyl)urea
CID 66928601
3-(4-chloro-1-methylpyrazol-5-yl)-N-(3,4-difluorophenyl)-4-(2-morpholin-4-ylethoxy)aniline
CID 66927948
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methoxypiperidin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66927919
4-[2-[2-(4-chloro-1-methylpyrazol-5-yl)-4-[[3-(trifluoromethyl)benzoyl]amino]phenoxy]ethyl]piperazine-1-carboxylic acid;N-methylmethanamine
CID 69492655
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-methylsulfonylpiperazin-1-yl)ethoxy]phenyl]-3-(trifluoromethyl)benzamide
CID 66927775
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-[2-(4-formyl-1,4-diazepan-1-yl)ethoxy]phenyl]-2,4-difluorobenzamide
CID 87207808
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-piperazin-1-ylethoxy)phenyl]-2,4-difluorobenzamide
CID 66928274

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide?
The IUPAC name of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide (CID 67193233) is N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide.
What is the SMILES notation for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide?
The canonical SMILES for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide is Cn1ncc(Cl)c1-c1cc(NC(=O)C(F)(F)c2ccc(Cl)cc2)ccc1OCCN1CCCC1.
What is the InChIKey of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide?
The InChIKey is CSGHVIFALYKLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24Cl2F2N4O2/c1-31-22(20(26)15-29-31)19-14-18(8-9-21(19)34-13-12-32-10-2-3-11-32)30-23(33)24(27,28)16-4-6-17(25)7-5-16/h4-9,14-15H,2-3,10-13H2,1H3,(H,30,33).
What are the key properties of N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide?
N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide has a molecular weight of 509.38 g/mol, XLogP of 5.60, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-chloro-1-methylpyrazol-5-yl)-4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(4-chlorophenyl)-2,2-difluoroacetamide is sourced from PubChem (CID 67193233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).