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

C28H31F6N7O2S — CID 131997017

IUPAC3-[(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-(fluoromethyl)piperazin-1-yl]propanoic acid
SMILESC[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCN(CCC(=O)O)[C@H](CF)C3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F6N7O2S/c1-16-3-2-5-40(16)14-21-24(17-9-18(28(32,33)34)11-19(30)10-17)37-27(44-21)38-25-23(31)26(36-15-35-25)41-8-7-39(6-4-22(42)43)20(12-29)13-41/h9-11,15-16,20H,2-8,12-14H2,1H3,(H,42,43)(H,35,36,37,38)/t16-,20-/m1/s1
InChIKeyHFNVQRLEQTVFHL-OXQOHEQNSA-N
MW643.66 g/mol
LogP5.56
Rot. Bonds10

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-(fluoromethyl)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-(fluoromethyl)piperazin-1-yl]propanoic acid (PubChem CID 131997017) has the molecular formula C28H31F6N7O2S and a molecular weight of 643.66 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-(fluoromethyl)piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[(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-(fluoromethyl)piperazin-1-yl]propanoic acid
PubChem CID131997017
Molecular FormulaC28H31F6N7O2S
Molecular Weight643.66 g/mol
Exact Mass643.22
IUPAC Name3-[(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-(fluoromethyl)piperazin-1-yl]propanoic acid
SMILESC[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCN(CCC(=O)O)[C@H](CF)C3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H31F6N7O2S/c1-16-3-2-5-40(16)14-21-24(17-9-18(28(32,33)34)11-19(30)10-17)37-27(44-21)38-25-23(31)26(36-15-35-25)41-8-7-39(6-4-22(42)43)20(12-29)13-41/h9-11,15-16,20H,2-8,12-14H2,1H3,(H,42,43)(H,35,36,37,38)/t16-,20-/m1/s1
InChIKeyHFNVQRLEQTVFHL-OXQOHEQNSA-N
XLogP5.56
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.66
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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-(fluoromethyl)piperazin-1-yl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-(fluoromethyl)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-(fluoromethyl)piperazin-1-yl]propanoic acid (CID 131997017) 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-(fluoromethyl)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-(fluoromethyl)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-(fluoromethyl)piperazin-1-yl]propanoic acid is C[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCN(CCC(=O)O)[C@H](CF)C3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1.
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-(fluoromethyl)piperazin-1-yl]propanoic acid?
The InChIKey is HFNVQRLEQTVFHL-OXQOHEQNSA-N. The full InChI is InChI=1S/C28H31F6N7O2S/c1-16-3-2-5-40(16)14-21-24(17-9-18(28(32,33)34)11-19(30)10-17)37-27(44-21)38-25-23(31)26(36-15-35-25)41-8-7-39(6-4-22(42)43)20(12-29)13-41/h9-11,15-16,20H,2-8,12-14H2,1H3,(H,42,43)(H,35,36,37,38)/t16-,20-/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-(fluoromethyl)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-(fluoromethyl)piperazin-1-yl]propanoic acid has a molecular weight of 643.66 g/mol, XLogP of 5.56, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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-(fluoromethyl)piperazin-1-yl]propanoic acid is sourced from PubChem (CID 131997017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).