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

C29H34ClF4N7O3S — CID 130234275

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

3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid (PubChem CID 130234275) has the molecular formula C29H34ClF4N7O3S and a molecular weight of 672.15 g/mol. Its IUPAC name is 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
• PubChem CID: 130234275
• Molecular Formula: C29H34ClF4N7O3S
• Molecular Weight: 672.15 g/mol
• Exact Mass: 671.21
• IUPAC Name: 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
• SMILES: COC[C@@H]1CN(c2ncnc(Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CCN1CCC(=O)O
• InChI: InChI=1S/C29H34ClF4N7O3S/c1-17-4-3-8-40(17)14-22-25(18-5-6-21(30)20(12-18)29(32,33)34)37-28(45-22)38-26-24(31)27(36-16-35-26)41-11-10-39(9-7-23(42)43)19(13-41)15-44-2/h5-6,12,16-17,19H,3-4,7-11,13-15H2,1-2H3,(H,42,43)(H,35,36,37,38)/t17-,19+/m1/s1
• InChIKey: MFSXGLZLGLAACB-MJGOQNOKSA-N
• XLogP: 5.75
• 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	672.15
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid (CID 130234275) is 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid.

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

The canonical SMILES for 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid is COC[C@@H]1CN(c2ncnc(Nc3nc(-c4ccc(Cl)c(C(F)(F)F)c4)c(CN4CCC[C@H]4C)s3)c2F)CCN1CCC(=O)O.

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

The InChIKey is MFSXGLZLGLAACB-MJGOQNOKSA-N. The full InChI is InChI=1S/C29H34ClF4N7O3S/c1-17-4-3-8-40(17)14-22-25(18-5-6-21(30)20(12-18)29(32,33)34)37-28(45-22)38-26-24(31)27(36-16-35-26)41-11-10-39(9-7-23(42)43)19(13-41)15-44-2/h5-6,12,16-17,19H,3-4,7-11,13-15H2,1-2H3,(H,42,43)(H,35,36,37,38)/t17-,19+/m1/s1.

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

3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid has a molecular weight of 672.15 g/mol, XLogP of 5.75, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 130234275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).