2-[1-[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]piperidin-4-yl]oxyacetic acid

C27H29F5N6O3S — CID 130234272

IUPAC2-[1-[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]piperidin-4-yl]oxyacetic acid
SMILESC[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCC(OCC(=O)O)CC3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F5N6O3S/c1-15-3-2-6-38(15)12-20-23(16-9-17(27(30,31)32)11-18(28)10-16)35-26(42-20)36-24-22(29)25(34-14-33-24)37-7-4-19(5-8-37)41-13-21(39)40/h9-11,14-15,19H,2-8,12-13H2,1H3,(H,39,40)(H,33,34,35,36)/t15-/m1/s1
InChIKeyWSMINEUCGADSDE-OAHLLOKOSA-N
MW612.63 g/mol
LogP5.70
Rot. Bonds9

About 2-[1-[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]piperidin-4-yl]oxyacetic acid

2-[1-[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]piperidin-4-yl]oxyacetic acid (PubChem CID 130234272) has the molecular formula C27H29F5N6O3S and a molecular weight of 612.63 g/mol. Its IUPAC name is 2-[1-[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]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[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]piperidin-4-yl]oxyacetic acid
PubChem CID130234272
Molecular FormulaC27H29F5N6O3S
Molecular Weight612.63 g/mol
Exact Mass612.19
IUPAC Name2-[1-[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]piperidin-4-yl]oxyacetic acid
SMILESC[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCC(OCC(=O)O)CC3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C27H29F5N6O3S/c1-15-3-2-6-38(15)12-20-23(16-9-17(27(30,31)32)11-18(28)10-16)35-26(42-20)36-24-22(29)25(34-14-33-24)37-7-4-19(5-8-37)41-13-21(39)40/h9-11,14-15,19H,2-8,12-13H2,1H3,(H,39,40)(H,33,34,35,36)/t15-/m1/s1
InChIKeyWSMINEUCGADSDE-OAHLLOKOSA-N
XLogP5.70
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 55.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[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]piperidin-4-yl]oxyacetic acid with MolForge

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Related Compounds

ethyl 2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetate
CID 118909334
2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid
CID 118909347
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-[6-[[4-[3-bromo-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 130234269
2-[4-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 130234270
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-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
CID 130234275

Frequently Asked Questions

What is the IUPAC name of 2-[1-[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]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[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]piperidin-4-yl]oxyacetic acid (CID 130234272) is 2-[1-[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]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[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]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[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]piperidin-4-yl]oxyacetic acid is C[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCC(OCC(=O)O)CC3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[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]piperidin-4-yl]oxyacetic acid?
The InChIKey is WSMINEUCGADSDE-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H29F5N6O3S/c1-15-3-2-6-38(15)12-20-23(16-9-17(27(30,31)32)11-18(28)10-16)35-26(42-20)36-24-22(29)25(34-14-33-24)37-7-4-19(5-8-37)41-13-21(39)40/h9-11,14-15,19H,2-8,12-13H2,1H3,(H,39,40)(H,33,34,35,36)/t15-/m1/s1.
What are the key properties of 2-[1-[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]piperidin-4-yl]oxyacetic acid?
2-[1-[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]piperidin-4-yl]oxyacetic acid has a molecular weight of 612.63 g/mol, XLogP of 5.70, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[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]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 130234272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).