2-[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]oxyacetic acid;methane

C29H36F4N6O3S — CID 159139279

IUPAC2-[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]oxyacetic acid;methane
SMILESC.Cc1nc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3CCC[C@H]3C)s2)cc(N2CCC(OCC(=O)O)CC2)n1
InChIInChI=1S/C28H32F4N6O3S.CH4/c1-16-4-3-7-38(16)14-22-26(18-10-19(28(30,31)32)12-20(29)11-18)36-27(42-22)35-23-13-24(34-17(2)33-23)37-8-5-21(6-9-37)41-15-25(39)40;/h10-13,16,21H,3-9,14-15H2,1-2H3,(H,39,40)(H,33,34,35,36);1H4/t16-;/m1./s1
InChIKeyKHWWQVSJWQRRAQ-PKLMIRHRSA-N
MW624.71 g/mol
LogP6.50
Rot. Bonds9

About 2-[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]oxyacetic acid;methane

2-[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]oxyacetic acid;methane (PubChem CID 159139279) has the molecular formula C29H36F4N6O3S and a molecular weight of 624.71 g/mol. Its IUPAC name is 2-[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]oxyacetic acid;methane.

Molecular Properties

Compound Name2-[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]oxyacetic acid;methane
PubChem CID159139279
Molecular FormulaC29H36F4N6O3S
Molecular Weight624.71 g/mol
Exact Mass624.25
IUPAC Name2-[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]oxyacetic acid;methane
SMILESC.Cc1nc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3CCC[C@H]3C)s2)cc(N2CCC(OCC(=O)O)CC2)n1
InChIInChI=1S/C28H32F4N6O3S.CH4/c1-16-4-3-7-38(16)14-22-26(18-10-19(28(30,31)32)12-20(29)11-18)36-27(42-22)35-23-13-24(34-17(2)33-23)37-8-5-21(6-9-37)41-15-25(39)40;/h10-13,16,21H,3-9,14-15H2,1-2H3,(H,39,40)(H,33,34,35,36);1H4/t16-;/m1./s1
InChIKeyKHWWQVSJWQRRAQ-PKLMIRHRSA-N
XLogP6.50
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.71
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[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]oxyacetic acid;methane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[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]oxyacetic acid;methane?
The IUPAC name of 2-[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]oxyacetic acid;methane (CID 159139279) is 2-[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]oxyacetic acid;methane.
What is the SMILES notation for 2-[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]oxyacetic acid;methane?
The canonical SMILES for 2-[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]oxyacetic acid;methane is C.Cc1nc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3CCC[C@H]3C)s2)cc(N2CCC(OCC(=O)O)CC2)n1.
What is the InChIKey of 2-[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]oxyacetic acid;methane?
The InChIKey is KHWWQVSJWQRRAQ-PKLMIRHRSA-N. The full InChI is InChI=1S/C28H32F4N6O3S.CH4/c1-16-4-3-7-38(16)14-22-26(18-10-19(28(30,31)32)12-20(29)11-18)36-27(42-22)35-23-13-24(34-17(2)33-23)37-8-5-21(6-9-37)41-15-25(39)40;/h10-13,16,21H,3-9,14-15H2,1-2H3,(H,39,40)(H,33,34,35,36);1H4/t16-;/m1./s1.
What are the key properties of 2-[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]oxyacetic acid;methane?
2-[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]oxyacetic acid;methane has a molecular weight of 624.71 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[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]oxyacetic acid;methane is sourced from PubChem (CID 159139279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).