3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid

C28H32F5N7O2S — CID 130234303

IUPAC3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid
SMILESC[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CC[C@H](N(C)CCC(=O)O)C3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F5N7O2S/c1-16-4-3-7-39(16)14-21-24(17-10-18(28(31,32)33)12-19(29)11-17)36-27(43-21)37-25-23(30)26(35-15-34-25)40-9-5-20(13-40)38(2)8-6-22(41)42/h10-12,15-16,20H,3-9,13-14H2,1-2H3,(H,41,42)(H,34,35,36,37)/t16-,20+/m1/s1
InChIKeyUMMPKPNRFVADND-UZLBHIALSA-N
MW625.67 g/mol
LogP5.61
Rot. Bonds10

About 3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid

3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid (PubChem CID 130234303) has the molecular formula C28H32F5N7O2S and a molecular weight of 625.67 g/mol. Its IUPAC name is 3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid.

Molecular Properties

Compound Name3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid
PubChem CID130234303
Molecular FormulaC28H32F5N7O2S
Molecular Weight625.67 g/mol
Exact Mass625.23
IUPAC Name3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid
SMILESC[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CC[C@H](N(C)CCC(=O)O)C3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F5N7O2S/c1-16-4-3-7-39(16)14-21-24(17-10-18(28(31,32)33)12-19(29)11-17)36-27(43-21)37-25-23(30)26(35-15-34-25)40-9-5-20(13-40)38(2)8-6-22(41)42/h10-12,15-16,20H,3-9,13-14H2,1-2H3,(H,41,42)(H,34,35,36,37)/t16-,20+/m1/s1
InChIKeyUMMPKPNRFVADND-UZLBHIALSA-N
XLogP5.61
TPSA97.72 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.67
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid?
The IUPAC name of 3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid (CID 130234303) is 3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid.
What is the SMILES notation for 3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid?
The canonical SMILES for 3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid is C[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CC[C@H](N(C)CCC(=O)O)C3)c2F)nc1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid?
The InChIKey is UMMPKPNRFVADND-UZLBHIALSA-N. The full InChI is InChI=1S/C28H32F5N7O2S/c1-16-4-3-7-39(16)14-21-24(17-10-18(28(31,32)33)12-19(29)11-17)36-27(43-21)37-25-23(30)26(35-15-34-25)40-9-5-20(13-40)38(2)8-6-22(41)42/h10-12,15-16,20H,3-9,13-14H2,1-2H3,(H,41,42)(H,34,35,36,37)/t16-,20+/m1/s1.
What are the key properties of 3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid?
3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid has a molecular weight of 625.67 g/mol, XLogP of 5.61, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1-[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]pyrrolidin-3-yl]-methylamino]propanoic acid is sourced from PubChem (CID 130234303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).