4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline

C25H31F2N5O — CID 149200243

IUPAC4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline
SMILES[H]/N=C(\CN(C)C)c1cc(-c2ccc(F)c(F)c2OCCc2c(C)nn(C)c2C)ccc1NC
InChIInChI=1S/C25H31F2N5O/c1-15-18(16(2)32(6)30-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23(29-3)20(13-17)22(28)14-31(4)5/h7-10,13,28-29H,11-12,14H2,1-6H3/b28-22+
InChIKeyXENZGDKOEULSCJ-XAYXJRQQSA-N
MW455.55 g/mol
LogP4.57
Rot. Bonds9

About 4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline

4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline (PubChem CID 149200243) has the molecular formula C25H31F2N5O and a molecular weight of 455.55 g/mol. Its IUPAC name is 4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline.

Molecular Properties

Compound Name4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline
PubChem CID149200243
Molecular FormulaC25H31F2N5O
Molecular Weight455.55 g/mol
Exact Mass455.25
IUPAC Name4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline
SMILES[H]/N=C(\CN(C)C)c1cc(-c2ccc(F)c(F)c2OCCc2c(C)nn(C)c2C)ccc1NC
InChIInChI=1S/C25H31F2N5O/c1-15-18(16(2)32(6)30-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23(29-3)20(13-17)22(28)14-31(4)5/h7-10,13,28-29H,11-12,14H2,1-6H3/b28-22+
InChIKeyXENZGDKOEULSCJ-XAYXJRQQSA-N
XLogP4.57
TPSA66.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.55
LogP ≤ 54.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-(2-aminoethanimidoyl)-4-[4-fluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-N-methylaniline
CID 163274493
5-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-1-methyl-3-propylindazole
CID 147151139
1-[6-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]imidazo[1,2-a]pyridin-3-yl]-N-methylmethanamine
CID 178168601
1-[4-[2-[2,3-difluoro-6-[4-(methylaminomethyl)quinolin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3,3,3-trifluoro-2,2-dimethylpropan-1-ol
CID 178046490
1-[4-[2-[6-[3-[(dimethylamino)methyl]imidazo[1,2-a]pyridin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol
CID 171065712
1-[4-[2-[6-[4-[(cyclobutylamino)methyl]quinolin-6-yl]-2,3-difluorophenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol
CID 178046439
(1R)-1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)imidazo[1,2-a]pyridin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol
CID 172639755
(1S)-1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)imidazo[1,2-a]pyridin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2,2-dimethylpropan-1-ol
CID 172639754
1-[4-[2-[2,3-difluoro-6-[3-(methylaminomethyl)imidazo[1,2-a]pyridin-6-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-2-methylpropan-1-ol
CID 171065805
1-[4-[2-[2,3-difluoro-6-[7-methoxy-3-(methylaminomethyl)pyrazolo[1,5-a]pyridin-5-yl]phenoxy]ethyl]-1,5-dimethylpyrazol-3-yl]-3-fluoro-2,2-dimethylpropan-1-ol
CID 178046459
tert-butyl N-[[6-[3,4-difluoro-2-[2-[3-[1-(methoxymethoxy)cyclobutyl]-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]quinolin-4-yl]methyl]-N-methylcarbamate
CID 178046563
tert-butyl N-[[5-[3,4-difluoro-2-[2-[3-(1-hydroxy-2,2-dimethylpropyl)-1,5-dimethylpyrazol-4-yl]ethoxy]phenyl]pyrazolo[1,5-a]pyridin-3-yl]methyl]-N-methylcarbamate
CID 178046463

Frequently Asked Questions

What is the IUPAC name of 4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline?
The IUPAC name of 4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline (CID 149200243) is 4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline.
What is the SMILES notation for 4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline?
The canonical SMILES for 4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline is [H]/N=C(\CN(C)C)c1cc(-c2ccc(F)c(F)c2OCCc2c(C)nn(C)c2C)ccc1NC.
What is the InChIKey of 4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline?
The InChIKey is XENZGDKOEULSCJ-XAYXJRQQSA-N. The full InChI is InChI=1S/C25H31F2N5O/c1-15-18(16(2)32(6)30-15)11-12-33-25-19(8-9-21(26)24(25)27)17-7-10-23(29-3)20(13-17)22(28)14-31(4)5/h7-10,13,28-29H,11-12,14H2,1-6H3/b28-22+.
What are the key properties of 4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline?
4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline has a molecular weight of 455.55 g/mol, XLogP of 4.57, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3,4-difluoro-2-[2-(1,3,5-trimethylpyrazol-4-yl)ethoxy]phenyl]-2-[2-(dimethylamino)ethanimidoyl]-N-methylaniline is sourced from PubChem (CID 149200243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).