3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid

C29H34F5N7O3S — CID 130234334

About 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid

3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid (PubChem CID 130234334) has the molecular formula C29H34F5N7O3S and a molecular weight of 655.69 g/mol. Its IUPAC name is 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
• PubChem CID: 130234334
• Molecular Formula: C29H34F5N7O3S
• Molecular Weight: 655.69 g/mol
• Exact Mass: 655.24
• IUPAC Name: 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
• SMILES: COC[C@@H]1CN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CCN1CCC(=O)O
• InChI: InChI=1S/C29H34F5N7O3S/c1-17-4-3-6-40(17)14-22-25(18-10-19(29(32,33)34)12-20(30)11-18)37-28(45-22)38-26-24(31)27(36-16-35-26)41-9-8-39(7-5-23(42)43)21(13-41)15-44-2/h10-12,16-17,21H,3-9,13-15H2,1-2H3,(H,42,43)(H,35,36,37,38)/t17-,21+/m1/s1
• InChIKey: VOADVSLNDGQWIA-UTKZUKDTSA-N
• XLogP: 5.24
• TPSA: 106.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	655.69
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid?

The IUPAC name of 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid (CID 130234334) is 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid.

What is the SMILES notation for 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid?

The canonical SMILES for 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid is COC[C@@H]1CN(c2ncnc(Nc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CCN1CCC(=O)O.

What is the InChIKey of 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid?

The InChIKey is VOADVSLNDGQWIA-UTKZUKDTSA-N. The full InChI is InChI=1S/C29H34F5N7O3S/c1-17-4-3-6-40(17)14-22-25(18-10-19(29(32,33)34)12-20(30)11-18)37-28(45-22)38-26-24(31)27(36-16-35-26)41-9-8-39(7-5-23(42)43)21(13-41)15-44-2/h10-12,16-17,21H,3-9,13-15H2,1-2H3,(H,42,43)(H,35,36,37,38)/t17-,21+/m1/s1.

What are the key properties of 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid?

3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid has a molecular weight of 655.69 g/mol, XLogP of 5.24, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 130234334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).