2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane

C29H35ClF4N6O3S — CID 158168850

IUPAC2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane
SMILESC.C[C@@H]1CC[C@@H](C)N1Cc1sc(Nc2ncnc(N3CCC(OCC(=O)O)CC3)c2F)nc1-c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31ClF4N6O3S.CH4/c1-15-3-4-16(2)39(15)12-21-24(17-9-18(28(31,32)33)11-19(29)10-17)36-27(43-21)37-25-23(30)26(35-14-34-25)38-7-5-20(6-8-38)42-13-22(40)41;/h9-11,14-16,20H,3-8,12-13H2,1-2H3,(H,40,41)(H,34,35,36,37);1H4/t15-,16-;/m1./s1
InChIKeyFXETZFRGTLRBCO-QNBGGDODSA-N
MW659.15 g/mol
LogP7.23
Rot. Bonds9

About 2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane

2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane (PubChem CID 158168850) has the molecular formula C29H35ClF4N6O3S and a molecular weight of 659.15 g/mol. Its IUPAC name is 2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane.

Molecular Properties

Compound Name2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane
PubChem CID158168850
Molecular FormulaC29H35ClF4N6O3S
Molecular Weight659.15 g/mol
Exact Mass658.21
IUPAC Name2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane
SMILESC.C[C@@H]1CC[C@@H](C)N1Cc1sc(Nc2ncnc(N3CCC(OCC(=O)O)CC3)c2F)nc1-c1cc(Cl)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31ClF4N6O3S.CH4/c1-15-3-4-16(2)39(15)12-21-24(17-9-18(28(31,32)33)11-19(29)10-17)36-27(43-21)37-25-23(30)26(35-14-34-25)38-7-5-20(6-8-38)42-13-22(40)41;/h9-11,14-16,20H,3-8,12-13H2,1-2H3,(H,40,41)(H,34,35,36,37);1H4/t15-,16-;/m1./s1
InChIKeyFXETZFRGTLRBCO-QNBGGDODSA-N
XLogP7.23
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.15
LogP ≤ 57.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane?
The IUPAC name of 2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane (CID 158168850) is 2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane.
What is the SMILES notation for 2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane?
The canonical SMILES for 2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane is C.C[C@@H]1CC[C@@H](C)N1Cc1sc(Nc2ncnc(N3CCC(OCC(=O)O)CC3)c2F)nc1-c1cc(Cl)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane?
The InChIKey is FXETZFRGTLRBCO-QNBGGDODSA-N. The full InChI is InChI=1S/C28H31ClF4N6O3S.CH4/c1-15-3-4-16(2)39(15)12-21-24(17-9-18(28(31,32)33)11-19(29)10-17)36-27(43-21)37-25-23(30)26(35-14-34-25)38-7-5-20(6-8-38)42-13-22(40)41;/h9-11,14-16,20H,3-8,12-13H2,1-2H3,(H,40,41)(H,34,35,36,37);1H4/t15-,16-;/m1./s1.
What are the key properties of 2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane?
2-[1-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane has a molecular weight of 659.15 g/mol, XLogP of 7.23, 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-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane is sourced from PubChem (CID 158168850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).