ethyl 3-[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]propanoate

C29H34ClF4N7O2S — CID 130234285

About ethyl 3-[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]propanoate

ethyl 3-[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]propanoate (PubChem CID 130234285) has the molecular formula C29H34ClF4N7O2S and a molecular weight of 656.15 g/mol. Its IUPAC name is ethyl 3-[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]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[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]propanoate
• PubChem CID: 130234285
• Molecular Formula: C29H34ClF4N7O2S
• Molecular Weight: 656.15 g/mol
• Exact Mass: 655.21
• IUPAC Name: ethyl 3-[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]propanoate
• SMILES: CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(Cl)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CC1
• InChI: InChI=1S/C29H34ClF4N7O2S/c1-3-43-23(42)6-8-39-9-11-40(12-10-39)27-24(31)26(35-17-36-27)38-28-37-25(22(44-28)16-41-7-4-5-18(41)2)19-13-20(29(32,33)34)15-21(30)14-19/h13-15,17-18H,3-12,16H2,1-2H3,(H,35,36,37,38)/t18-/m1/s1
• InChIKey: FNMCFXDZQRRCJQ-GOSISDBHSA-N
• XLogP: 6.21
• TPSA: 86.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.15
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[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]propanoate?

The IUPAC name of ethyl 3-[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]propanoate (CID 130234285) is ethyl 3-[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]propanoate.

What is the SMILES notation for ethyl 3-[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]propanoate?

The canonical SMILES for ethyl 3-[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]propanoate is CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(Cl)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CC1.

What is the InChIKey of ethyl 3-[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]propanoate?

The InChIKey is FNMCFXDZQRRCJQ-GOSISDBHSA-N. The full InChI is InChI=1S/C29H34ClF4N7O2S/c1-3-43-23(42)6-8-39-9-11-40(12-10-39)27-24(31)26(35-17-36-27)38-28-37-25(22(44-28)16-41-7-4-5-18(41)2)19-13-20(29(32,33)34)15-21(30)14-19/h13-15,17-18H,3-12,16H2,1-2H3,(H,35,36,37,38)/t18-/m1/s1.

What are the key properties of ethyl 3-[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]propanoate?

ethyl 3-[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]propanoate has a molecular weight of 656.15 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[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]propanoate is sourced from PubChem (CID 130234285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).