N-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide

C25H27F3N4O4 — CID 171654381

IUPACN-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide
SMILESCc1ccc(OCCC(=O)Nc2cnn(CC(=O)N(C)CCOc3cc(F)c(C)c(F)c3)c2)c(F)c1
InChIInChI=1S/C25H27F3N4O4/c1-16-4-5-23(22(28)10-16)36-8-6-24(33)30-18-13-29-32(14-18)15-25(34)31(3)7-9-35-19-11-20(26)17(2)21(27)12-19/h4-5,10-14H,6-9,15H2,1-3H3,(H,30,33)
InChIKeyWTOAOXSDOUIECY-UHFFFAOYSA-N
MW504.51 g/mol
LogP3.86
Rot. Bonds11

About N-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide

N-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide (PubChem CID 171654381) has the molecular formula C25H27F3N4O4 and a molecular weight of 504.51 g/mol. Its IUPAC name is N-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide.

Molecular Properties

Compound NameN-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide
PubChem CID171654381
Molecular FormulaC25H27F3N4O4
Molecular Weight504.51 g/mol
Exact Mass504.20
IUPAC NameN-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide
SMILESCc1ccc(OCCC(=O)Nc2cnn(CC(=O)N(C)CCOc3cc(F)c(C)c(F)c3)c2)c(F)c1
InChIInChI=1S/C25H27F3N4O4/c1-16-4-5-23(22(28)10-16)36-8-6-24(33)30-18-13-29-32(14-18)15-25(34)31(3)7-9-35-19-11-20(26)17(2)21(27)12-19/h4-5,10-14H,6-9,15H2,1-3H3,(H,30,33)
InChIKeyWTOAOXSDOUIECY-UHFFFAOYSA-N
XLogP3.86
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.51
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(2-fluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 166148005
3-(3,5-difluorophenoxy)-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 171654347
3-[(3-bromo-5-fluoro-4-pyridinyl)oxy]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 171654551
3-[(2,6-dimethyl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 171654364
3-(2-fluorophenoxy)-N-[1-[2-[methyl(2-pyridin-2-yloxyethyl)amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 171654431
N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(4-methyl-2-pyridinyl)amino]propanamide
CID 171654521
methyl N-[4-[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropoxy]-2-pyridinyl]carbamate
CID 171654504
3-[(3-fluoro-5-prop-1-en-2-yl-4-pyridinyl)amino]-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]propanamide
CID 171654292
N-methyl-2-[[3-[[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]amino]-3-oxopropyl]amino]pyrimidine-5-carboxamide
CID 171654288
3-[(4-fluoropyrimidin-2-yl)amino]-3-methyl-N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]butanamide
CID 171654365
N-[1-[2-[methyl-[2-(4-methylphenoxy)ethyl]amino]-2-oxoethyl]pyrazol-4-yl]-3-[(5-propan-2-ylpyrimidin-4-yl)amino]propanamide
CID 171654554
CID 171654567
CID 171654567

Frequently Asked Questions

What is the IUPAC name of N-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide?
The IUPAC name of N-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide (CID 171654381) is N-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide.
What is the SMILES notation for N-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide?
The canonical SMILES for N-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide is Cc1ccc(OCCC(=O)Nc2cnn(CC(=O)N(C)CCOc3cc(F)c(C)c(F)c3)c2)c(F)c1.
What is the InChIKey of N-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide?
The InChIKey is WTOAOXSDOUIECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27F3N4O4/c1-16-4-5-23(22(28)10-16)36-8-6-24(33)30-18-13-29-32(14-18)15-25(34)31(3)7-9-35-19-11-20(26)17(2)21(27)12-19/h4-5,10-14H,6-9,15H2,1-3H3,(H,30,33).
What are the key properties of N-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide?
N-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide has a molecular weight of 504.51 g/mol, XLogP of 3.86, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-[2-(3,5-difluoro-4-methylphenoxy)ethyl-methylamino]-2-oxoethyl]pyrazol-4-yl]-3-(2-fluoro-4-methylphenoxy)propanamide is sourced from PubChem (CID 171654381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).