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-(fluoromethyl)piperazin-1-yl]propanoic acid

C28H31ClF5N7O2S — CID 130234277

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-(fluoromethyl)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-(fluoromethyl)piperazin-1-yl]propanoic acid (PubChem CID 130234277) has the molecular formula C28H31ClF5N7O2S and a molecular weight of 660.11 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-(fluoromethyl)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-(fluoromethyl)piperazin-1-yl]propanoic acid
• PubChem CID: 130234277
• Molecular Formula: C28H31ClF5N7O2S
• Molecular Weight: 660.11 g/mol
• Exact Mass: 659.19
• 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-(fluoromethyl)piperazin-1-yl]propanoic acid
• SMILES: C[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCN(CCC(=O)O)[C@H](CF)C3)c2F)nc1-c1ccc(Cl)c(C(F)(F)F)c1
• InChI: InChI=1S/C28H31ClF5N7O2S/c1-16-3-2-7-40(16)14-21-24(17-4-5-20(29)19(11-17)28(32,33)34)37-27(44-21)38-25-23(31)26(36-15-35-25)41-10-9-39(8-6-22(42)43)18(12-30)13-41/h4-5,11,15-16,18H,2-3,6-10,12-14H2,1H3,(H,42,43)(H,35,36,37,38)/t16-,18-/m1/s1
• InChIKey: MTBXNWHIHOUCQG-SJLPKXTDSA-N
• XLogP: 6.07
• TPSA: 97.72 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	660.11
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

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-(fluoromethyl)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-(fluoromethyl)piperazin-1-yl]propanoic acid (CID 130234277) 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-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)piperazin-1-yl]propanoic acid is C[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCN(CCC(=O)O)[C@H](CF)C3)c2F)nc1-c1ccc(Cl)c(C(F)(F)F)c1.

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-(fluoromethyl)piperazin-1-yl]propanoic acid?

The InChIKey is MTBXNWHIHOUCQG-SJLPKXTDSA-N. The full InChI is InChI=1S/C28H31ClF5N7O2S/c1-16-3-2-7-40(16)14-21-24(17-4-5-20(29)19(11-17)28(32,33)34)37-27(44-21)38-25-23(31)26(36-15-35-25)41-10-9-39(8-6-22(42)43)18(12-30)13-41/h4-5,11,15-16,18H,2-3,6-10,12-14H2,1H3,(H,42,43)(H,35,36,37,38)/t16-,18-/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-(fluoromethyl)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-(fluoromethyl)piperazin-1-yl]propanoic acid has a molecular weight of 660.11 g/mol, XLogP of 6.07, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-(fluoromethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 130234277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).