ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate

C25H29F2N5O3 — CID 66881003

IUPACethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2nn(CC(F)F)cc2cc1C
InChIInChI=1S/C25H29F2N5O3/c1-4-35-25(34)16-30(15-24(33)29(3)32-12-18-7-5-6-8-19(18)13-32)22-10-21-20(9-17(22)2)11-31(28-21)14-23(26)27/h5-11,23H,4,12-16H2,1-3H3
InChIKeyAKHABRMWJZIGIQ-UHFFFAOYSA-N
MW485.54 g/mol
LogP3.37
Rot. Bonds9

About ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate

ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate (PubChem CID 66881003) has the molecular formula C25H29F2N5O3 and a molecular weight of 485.54 g/mol. Its IUPAC name is ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate
PubChem CID66881003
Molecular FormulaC25H29F2N5O3
Molecular Weight485.54 g/mol
Exact Mass485.22
IUPAC Nameethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate
SMILESCCOC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2nn(CC(F)F)cc2cc1C
InChIInChI=1S/C25H29F2N5O3/c1-4-35-25(34)16-30(15-24(33)29(3)32-12-18-7-5-6-8-19(18)13-32)22-10-21-20(9-17(22)2)11-31(28-21)14-23(26)27/h5-11,23H,4,12-16H2,1-3H3
InChIKeyAKHABRMWJZIGIQ-UHFFFAOYSA-N
XLogP3.37
TPSA70.91 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.54
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate with MolForge

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Related Compounds

1,1,1,3,3,3-Hexafluoropropan-2-yl 4-[bis(1-methylindazol-5-yl)methyl]piperazine-1-carboxylate
CID 71656798
Methyl 2-[3-[2-(trifluoromethyl)phenyl]indazol-1-yl]acetate
CID 73505835
Methyl 2-[3-[2-fluoro-5-(trifluoromethyl)phenyl]-5-(trifluoromethyl)indazol-1-yl]acetate
CID 134611917
Tert-butyl {3-[1-(2-
CID 118937703
2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide
CID 58135062
2-[[1-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide
CID 58135089
2-[[2-(2,2-difluoroethyl)-3,5-dimethylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide
CID 58135118
2-[[2-(2,2-difluoroethyl)-3-ethyl-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]-N-pentylacetamide
CID 58135126
2-[(2,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide
CID 58135143
2-[[2-(2,2-difluoroethyl)-3-ethyl-5-methylindazol-6-yl]-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide
CID 58135167
2-[[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]-(2,3,5-trimethylindazol-6-yl)amino]-N-pentylacetamide
CID 58135171
2-[(1,5-dimethylindazol-6-yl)-[2-[(5-fluoro-1,3-dihydroisoindol-2-yl)-methylamino]-2-oxoethyl]amino]-N-pentylacetamide
CID 58135172

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate?
The IUPAC name of ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate (CID 66881003) is ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate.
What is the SMILES notation for ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate?
The canonical SMILES for ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate is CCOC(=O)CN(CC(=O)N(C)N1Cc2ccccc2C1)c1cc2nn(CC(F)F)cc2cc1C.
What is the InChIKey of ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate?
The InChIKey is AKHABRMWJZIGIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29F2N5O3/c1-4-35-25(34)16-30(15-24(33)29(3)32-12-18-7-5-6-8-19(18)13-32)22-10-21-20(9-17(22)2)11-31(28-21)14-23(26)27/h5-11,23H,4,12-16H2,1-3H3.
What are the key properties of ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate?
ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate has a molecular weight of 485.54 g/mol, XLogP of 3.37, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(2,2-difluoroethyl)-5-methylindazol-6-yl]-[2-[1,3-dihydroisoindol-2-yl(methyl)amino]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 66881003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).