2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide

C29H31F3N4O4 — CID 58286722

IUPAC2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide
SMILESCCC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(C[C@@H]3Cc4ccccc4[C@H]3N(C)C(=O)COC)n2)c(OC)c1
InChIInChI=1S/C29H31F3N4O4/c1-5-24(37)18-10-11-22(25(14-18)40-4)34-28-33-15-21(29(30,31)32)23(35-28)13-19-12-17-8-6-7-9-20(17)27(19)36(2)26(38)16-39-3/h6-11,14-15,19,27H,5,12-13,16H2,1-4H3,(H,33,34,35)/t19-,27-/m0/s1
InChIKeyVSKYDUUDKCYUQJ-PPHZAIPVSA-N
MW556.59 g/mol
LogP5.40
Rot. Bonds10

About 2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide

2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide (PubChem CID 58286722) has the molecular formula C29H31F3N4O4 and a molecular weight of 556.59 g/mol. Its IUPAC name is 2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide.

Molecular Properties

Compound Name2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide
PubChem CID58286722
Molecular FormulaC29H31F3N4O4
Molecular Weight556.59 g/mol
Exact Mass556.23
IUPAC Name2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide
SMILESCCC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(C[C@@H]3Cc4ccccc4[C@H]3N(C)C(=O)COC)n2)c(OC)c1
InChIInChI=1S/C29H31F3N4O4/c1-5-24(37)18-10-11-22(25(14-18)40-4)34-28-33-15-21(29(30,31)32)23(35-28)13-19-12-17-8-6-7-9-20(17)27(19)36(2)26(38)16-39-3/h6-11,14-15,19,27H,5,12-13,16H2,1-4H3,(H,33,34,35)/t19-,27-/m0/s1
InChIKeyVSKYDUUDKCYUQJ-PPHZAIPVSA-N
XLogP5.40
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.59
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide with MolForge

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Related Compounds

4-methoxy-3-[[4-[[(1S,2S)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58286687
N-[(1S,2S)-2-[[2-[2-methoxy-5-methyl-4-[2-(1-methylpiperidin-4-yl)acetyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
CID 58286626
methyl N-[4-[[4-[[(1S,2S)-1-acetamido-2,3-dihydro-1H-inden-2-yl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-methoxyphenyl]carbamate
CID 58286668
N-[(1S,2S)-2-[[2-[2-methoxy-4-(2-oxopiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
CID 58286680
N-[(1S,2S)-2-[[2-[4-(4-tert-butylpiperazin-1-yl)-2-methoxy-5-methylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylmethanesulfonamide
CID 58286662
3-methoxy-4-[[4-[[(1S,2S)-2-(3-methoxy-2-oxopropyl)cyclohexyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58200983
3-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-methylpiperazin-1-yl)benzamide
CID 89472781
3-methoxy-4-[[4-[[(1S,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 58450884
methane;3-methoxy-4-[[4-[[(1S,2R)-2-[methyl(methylsulfonyl)amino]cyclopentyl]methyl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 158262081
N-(2,2-dimethylpropyl)-2-fluoro-5-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-2,3-dihydro-1H-inden-2-yl]oxy]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 58450928
4-[[4-[2,3-dihydro-1H-inden-2-yl(methanesulfonamido)amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]-3-methoxybenzamide
CID 67220543
N-[2-(dimethylamino)ethyl]-3-methoxy-4-[[4-[[(1R,2R)-1-[methyl(methylsulfonyl)amino]-1,2,3,4-tetrahydronaphthalen-2-yl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
CID 89472779

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide?
The IUPAC name of 2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide (CID 58286722) is 2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide.
What is the SMILES notation for 2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide?
The canonical SMILES for 2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide is CCC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(C[C@@H]3Cc4ccccc4[C@H]3N(C)C(=O)COC)n2)c(OC)c1.
What is the InChIKey of 2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide?
The InChIKey is VSKYDUUDKCYUQJ-PPHZAIPVSA-N. The full InChI is InChI=1S/C29H31F3N4O4/c1-5-24(37)18-10-11-22(25(14-18)40-4)34-28-33-15-21(29(30,31)32)23(35-28)13-19-12-17-8-6-7-9-20(17)27(19)36(2)26(38)16-39-3/h6-11,14-15,19,27H,5,12-13,16H2,1-4H3,(H,33,34,35)/t19-,27-/m0/s1.
What are the key properties of 2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide?
2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide has a molecular weight of 556.59 g/mol, XLogP of 5.40, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[(1S,2S)-2-[[2-(2-methoxy-4-propanoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]methyl]-2,3-dihydro-1H-inden-1-yl]-N-methylacetamide is sourced from PubChem (CID 58286722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).