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]oxyacetic acid;methane

C29H35ClF4N6O3S — CID 158392411

About 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]oxyacetic acid;methane

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]oxyacetic acid;methane (PubChem CID 158392411) 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)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane.

Molecular Properties

• Compound Name: 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]oxyacetic acid;methane
• PubChem CID: 158392411
• Molecular Formula: C29H35ClF4N6O3S
• Molecular Weight: 659.15 g/mol
• Exact Mass: 658.21
• IUPAC Name: 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]oxyacetic acid;methane
• SMILES: C.CC[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCC(OCC(=O)O)CC3)c2F)nc1-c1cc(Cl)cc(C(F)(F)F)c1
• InChI: InChI=1S/C28H31ClF4N6O3S.CH4/c1-2-19-4-3-7-39(19)13-21-24(16-10-17(28(31,32)33)12-18(29)11-16)36-27(43-21)37-25-23(30)26(35-15-34-25)38-8-5-20(6-9-38)42-14-22(40)41;/h10-12,15,19-20H,2-9,13-14H2,1H3,(H,40,41)(H,34,35,36,37);1H4/t19-;/m1./s1
• InChIKey: GXCWSGOSOGZNNW-FSRHSHDFSA-N
• XLogP: 7.24
• TPSA: 103.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.15
LogP ≤ 5	7.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 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]oxyacetic acid;methane?

The IUPAC name of 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]oxyacetic acid;methane (CID 158392411) is 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]oxyacetic acid;methane.

What is the SMILES notation for 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]oxyacetic acid;methane?

The canonical SMILES for 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]oxyacetic acid;methane is C.CC[C@@H]1CCCN1Cc1sc(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)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane?

The InChIKey is GXCWSGOSOGZNNW-FSRHSHDFSA-N. The full InChI is InChI=1S/C28H31ClF4N6O3S.CH4/c1-2-19-4-3-7-39(19)13-21-24(16-10-17(28(31,32)33)12-18(29)11-16)36-27(43-21)37-25-23(30)26(35-15-34-25)38-8-5-20(6-9-38)42-14-22(40)41;/h10-12,15,19-20H,2-9,13-14H2,1H3,(H,40,41)(H,34,35,36,37);1H4/t19-;/m1./s1.

What are the key properties of 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]oxyacetic acid;methane?

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]oxyacetic acid;methane has a molecular weight of 659.15 g/mol, XLogP of 7.24, 10 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)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid;methane is sourced from PubChem (CID 158392411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).