ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate

C29H33F5N6O3S — CID 118909327

IUPACethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2cc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(N4CCC[C@H](OC)C4)s3)nc(C)n2)CC1
InChIInChI=1S/C29H33F5N6O3S/c1-4-43-26(41)28(31)7-10-39(11-8-28)23-15-22(35-17(2)36-23)37-27-38-24(18-12-19(29(32,33)34)14-20(30)13-18)25(44-27)40-9-5-6-21(16-40)42-3/h12-15,21H,4-11,16H2,1-3H3,(H,35,36,37,38)/t21-/m0/s1
InChIKeyGTNRBVQTWXXUGA-NRFANRHFSA-N
MW640.68 g/mol
LogP6.30
Rot. Bonds8

About ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate

ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate (PubChem CID 118909327) has the molecular formula C29H33F5N6O3S and a molecular weight of 640.68 g/mol. Its IUPAC name is ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate
PubChem CID118909327
Molecular FormulaC29H33F5N6O3S
Molecular Weight640.68 g/mol
Exact Mass640.23
IUPAC Nameethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate
SMILESCCOC(=O)C1(F)CCN(c2cc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(N4CCC[C@H](OC)C4)s3)nc(C)n2)CC1
InChIInChI=1S/C29H33F5N6O3S/c1-4-43-26(41)28(31)7-10-39(11-8-28)23-15-22(35-17(2)36-23)37-27-38-24(18-12-19(29(32,33)34)14-20(30)13-18)25(44-27)40-9-5-6-21(16-40)42-3/h12-15,21H,4-11,16H2,1-3H3,(H,35,36,37,38)/t21-/m0/s1
InChIKeyGTNRBVQTWXXUGA-NRFANRHFSA-N
XLogP6.30
TPSA92.71 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.68
LogP ≤ 56.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate with MolForge

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Related Compounds

Ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909325
3-[4-[6-[[4-[3-Fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909357
ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909432
Ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909438
ethyl 3-[(2S)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoate
CID 118909440
3-[4-[5-Fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909488
3-[4-[5-Fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909520
ethyl 3-[4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909523
ethyl 3-[4-[5-fluoro-6-[[5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-4-[3-prop-1-en-2-yl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
CID 130234273
3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130234276
ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
CID 130234279
ethyl 3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
CID 130234284

Frequently Asked Questions

What is the IUPAC name of ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate?
The IUPAC name of ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate (CID 118909327) is ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate is CCOC(=O)C1(F)CCN(c2cc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(N4CCC[C@H](OC)C4)s3)nc(C)n2)CC1.
What is the InChIKey of ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate?
The InChIKey is GTNRBVQTWXXUGA-NRFANRHFSA-N. The full InChI is InChI=1S/C29H33F5N6O3S/c1-4-43-26(41)28(31)7-10-39(11-8-28)23-15-22(35-17(2)36-23)37-27-38-24(18-12-19(29(32,33)34)14-20(30)13-18)25(44-27)40-9-5-6-21(16-40)42-3/h12-15,21H,4-11,16H2,1-3H3,(H,35,36,37,38)/t21-/m0/s1.
What are the key properties of ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate?
ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate has a molecular weight of 640.68 g/mol, XLogP of 6.30, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate is sourced from PubChem (CID 118909327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).