2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone

C26H28F2N4O3 — CID 144864554

IUPAC2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone
SMILESCCOC1=CC(OCc2ccccc2)=C(C2=CC(C(=O)CNc3c(F)cccc3F)NN2C)CN1
InChIInChI=1S/C26H28F2N4O3/c1-3-34-25-13-24(35-16-17-8-5-4-6-9-17)18(14-29-25)22-12-21(31-32(22)2)23(33)15-30-26-19(27)10-7-11-20(26)28/h4-13,21,29-31H,3,14-16H2,1-2H3
InChIKeyXUBCLTBAYNWYRV-UHFFFAOYSA-N
MW482.53 g/mol
LogP3.60
Rot. Bonds10

About 2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone

2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone (PubChem CID 144864554) has the molecular formula C26H28F2N4O3 and a molecular weight of 482.53 g/mol. Its IUPAC name is 2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone.

Molecular Properties

Compound Name2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone
PubChem CID144864554
Molecular FormulaC26H28F2N4O3
Molecular Weight482.53 g/mol
Exact Mass482.21
IUPAC Name2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone
SMILESCCOC1=CC(OCc2ccccc2)=C(C2=CC(C(=O)CNc3c(F)cccc3F)NN2C)CN1
InChIInChI=1S/C26H28F2N4O3/c1-3-34-25-13-24(35-16-17-8-5-4-6-9-17)18(14-29-25)22-12-21(31-32(22)2)23(33)15-30-26-19(27)10-7-11-20(26)28/h4-13,21,29-31H,3,14-16H2,1-2H3
InChIKeyXUBCLTBAYNWYRV-UHFFFAOYSA-N
XLogP3.60
TPSA74.86 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclopentyl-2-(2,6-difluoroanilino)acetamide
CID 28879037
2-(2,6-difluoroanilino)-N-(2-methylphenyl)acetamide
CID 28879023
N-(2,6-difluorophenyl)-5-[6-[2-(dimethylamino)-2-oxoethoxy]-4-methyl-1,2-dihydropyridin-3-yl]-1-methylpyrazole-3-carboxamide
CID 144864576
N-(2,6-diethylphenyl)-2-(2,6-difluoroanilino)acetamide
CID 109008077
3-(2,6-difluoroanilino)-N-(2-ethoxyphenyl)propanamide
CID 109039796
benzyl N-(2-fluoro-6-phenylmethoxyphenyl)carbamate
CID 22078398
N-tert-butyl-1-[(3-phenylmethoxyphenyl)methyl]piperidine-4-carboxamide
CID 1076504
N-ethyl-2,6-difluoroaniline
CID 23270171
N-(2,6-dimethylphenyl)-2-(2-phenylmethoxyanilino)acetamide
CID 54827756
N-ethyl-2-(3-phenylmethoxyanilino)acetamide
CID 54826259
N-ethyl-2-[(3-phenylmethoxyphenyl)methylamino]acetamide
CID 69313120
N-(2,6-difluorophenyl)-2-[(1-methylimidazol-2-yl)methylamino]acetamide
CID 63295828

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone?
The IUPAC name of 2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone (CID 144864554) is 2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone.
What is the SMILES notation for 2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone?
The canonical SMILES for 2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone is CCOC1=CC(OCc2ccccc2)=C(C2=CC(C(=O)CNc3c(F)cccc3F)NN2C)CN1.
What is the InChIKey of 2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone?
The InChIKey is XUBCLTBAYNWYRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F2N4O3/c1-3-34-25-13-24(35-16-17-8-5-4-6-9-17)18(14-29-25)22-12-21(31-32(22)2)23(33)15-30-26-19(27)10-7-11-20(26)28/h4-13,21,29-31H,3,14-16H2,1-2H3.
What are the key properties of 2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone?
2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone has a molecular weight of 482.53 g/mol, XLogP of 3.60, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-difluoroanilino)-1-[3-(6-ethoxy-4-phenylmethoxy-1,2-dihydropyridin-3-yl)-2-methyl-1,5-dihydropyrazol-5-yl]ethanone is sourced from PubChem (CID 144864554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).