3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid

C29H34F4N6O2S — CID 130234326

IUPAC3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid
SMILESCc1nc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3CCC[C@H]3C)s2)cc(N2CCC(CCC(=O)O)CC2)n1
InChIInChI=1S/C29H34F4N6O2S/c1-17-4-3-9-39(17)16-23-27(20-12-21(29(31,32)33)14-22(30)13-20)37-28(42-23)36-24-15-25(35-18(2)34-24)38-10-7-19(8-11-38)5-6-26(40)41/h12-15,17,19H,3-11,16H2,1-2H3,(H,40,41)(H,34,35,36,37)/t17-/m1/s1
InChIKeyULRVPHKRVABOFS-QGZVFWFLSA-N
MW606.69 g/mol
LogP6.88
Rot. Bonds9

About 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid

3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid (PubChem CID 130234326) has the molecular formula C29H34F4N6O2S and a molecular weight of 606.69 g/mol. Its IUPAC name is 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid
PubChem CID130234326
Molecular FormulaC29H34F4N6O2S
Molecular Weight606.69 g/mol
Exact Mass606.24
IUPAC Name3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid
SMILESCc1nc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3CCC[C@H]3C)s2)cc(N2CCC(CCC(=O)O)CC2)n1
InChIInChI=1S/C29H34F4N6O2S/c1-17-4-3-9-39(17)16-23-27(20-12-21(29(31,32)33)14-22(30)13-20)37-28(42-23)36-24-15-25(35-18(2)34-24)38-10-7-19(8-11-38)5-6-26(40)41/h12-15,17,19H,3-11,16H2,1-2H3,(H,40,41)(H,34,35,36,37)/t17-/m1/s1
InChIKeyULRVPHKRVABOFS-QGZVFWFLSA-N
XLogP6.88
TPSA94.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.69
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid with MolForge

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Related Compounds

4-[5-[3-Methyl-5-[[4-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclohex-3-ene-1-carboxylic acid
CID 67432322
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
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
3-[1-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]piperidin-4-yl]propanoic acid
CID 118909358
3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid
CID 118909486
4-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]butanoic acid
CID 118909487
3-[4-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909517
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
3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid
CID 118909528
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-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130234274
3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130234278

Frequently Asked Questions

What is the IUPAC name of 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid?
The IUPAC name of 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid (CID 130234326) is 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid.
What is the SMILES notation for 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid?
The canonical SMILES for 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid is Cc1nc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3CCC[C@H]3C)s2)cc(N2CCC(CCC(=O)O)CC2)n1.
What is the InChIKey of 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid?
The InChIKey is ULRVPHKRVABOFS-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H34F4N6O2S/c1-17-4-3-9-39(17)16-23-27(20-12-21(29(31,32)33)14-22(30)13-20)37-28(42-23)36-24-15-25(35-18(2)34-24)38-10-7-19(8-11-38)5-6-26(40)41/h12-15,17,19H,3-11,16H2,1-2H3,(H,40,41)(H,34,35,36,37)/t17-/m1/s1.
What are the key properties of 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid?
3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid has a molecular weight of 606.69 g/mol, XLogP of 6.88, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidin-4-yl]propanoic acid is sourced from PubChem (CID 130234326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).