ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate

C29H34F5N7O3S — CID 130234328

About ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate

ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate (PubChem CID 130234328) has the molecular formula C29H34F5N7O3S and a molecular weight of 655.69 g/mol. Its IUPAC name is ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate.

Molecular Properties

• Compound Name: ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
• PubChem CID: 130234328
• Molecular Formula: C29H34F5N7O3S
• Molecular Weight: 655.69 g/mol
• Exact Mass: 655.24
• IUPAC Name: ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate
• SMILES: CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CC[C@H](OC)C4)s3)c2F)CC1
• InChI: InChI=1S/C29H34F5N7O3S/c1-3-44-23(42)5-7-39-8-10-41(11-9-39)27-24(31)26(35-17-36-27)38-28-37-25(18-12-19(29(32,33)34)14-20(30)13-18)22(45-28)16-40-6-4-21(15-40)43-2/h12-14,17,21H,3-11,15-16H2,1-2H3,(H,35,36,37,38)/t21-/m0/s1
• InChIKey: GVQNZOZAJPSXJL-NRFANRHFSA-N
• XLogP: 4.94
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?

The IUPAC name of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate (CID 130234328) is ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate.

What is the SMILES notation for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?

The canonical SMILES for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate is CCOC(=O)CCN1CCN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CC[C@H](OC)C4)s3)c2F)CC1.

What is the InChIKey of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?

The InChIKey is GVQNZOZAJPSXJL-NRFANRHFSA-N. The full InChI is InChI=1S/C29H34F5N7O3S/c1-3-44-23(42)5-7-39-8-10-41(11-9-39)27-24(31)26(35-17-36-27)38-28-37-25(18-12-19(29(32,33)34)14-20(30)13-18)22(45-28)16-40-6-4-21(15-40)43-2/h12-14,17,21H,3-11,15-16H2,1-2H3,(H,35,36,37,38)/t21-/m0/s1.

What are the key properties of ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate?

ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate has a molecular weight of 655.69 g/mol, XLogP of 4.94, 11 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(3S)-3-methoxypyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoate is sourced from PubChem (CID 130234328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).