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

C28H33F5N8O2S — CID 131999356

IUPAC3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCc1nc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3[C@H](C)CC[C@H]3N)s2)c(F)c(N2CCN(CCC(=O)O)CC2)n1
InChIInChI=1S/C28H33F5N8O2S/c1-15-3-4-21(34)41(15)14-20-24(17-11-18(28(31,32)33)13-19(29)12-17)37-27(44-20)38-25-23(30)26(36-16(2)35-25)40-9-7-39(8-10-40)6-5-22(42)43/h11-13,15,21H,3-10,14,34H2,1-2H3,(H,42,43)(H,35,36,37,38)/t15-,21+/m1/s1
InChIKeyPZTZOBLLFCUHLU-VFNWGFHPSA-N
MW640.68 g/mol
LogP4.81
Rot. Bonds9

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

3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 131999356) has the molecular formula C28H33F5N8O2S and a molecular weight of 640.68 g/mol. Its IUPAC name is 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
PubChem CID131999356
Molecular FormulaC28H33F5N8O2S
Molecular Weight640.68 g/mol
Exact Mass640.24
IUPAC Name3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCc1nc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3[C@H](C)CC[C@H]3N)s2)c(F)c(N2CCN(CCC(=O)O)CC2)n1
InChIInChI=1S/C28H33F5N8O2S/c1-15-3-4-21(34)41(15)14-20-24(17-11-18(28(31,32)33)13-19(29)12-17)37-27(44-20)38-25-23(30)26(36-16(2)35-25)40-9-7-39(8-10-40)6-5-22(42)43/h11-13,15,21H,3-10,14,34H2,1-2H3,(H,42,43)(H,35,36,37,38)/t15-,21+/m1/s1
InChIKeyPZTZOBLLFCUHLU-VFNWGFHPSA-N
XLogP4.81
TPSA123.74 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500640.68
LogP ≤ 54.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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

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Related Compounds

CID 118909325
CID 118909325
CID 118909326
CID 118909326
CID 118909347
CID 118909347
CID 118909348
CID 118909348
CID 118909357
CID 118909357
CID 118909358
CID 118909358
CID 118909438
CID 118909438
CID 118909440
CID 118909440
CID 118909486
CID 118909486
CID 118909487
CID 118909487
CID 118909488
CID 118909488
CID 118909490
CID 118909490

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 131999356) is 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid is Cc1nc(Nc2nc(-c3cc(F)cc(C(F)(F)F)c3)c(CN3[C@H](C)CC[C@H]3N)s2)c(F)c(N2CCN(CCC(=O)O)CC2)n1.
What is the InChIKey of 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The InChIKey is PZTZOBLLFCUHLU-VFNWGFHPSA-N. The full InChI is InChI=1S/C28H33F5N8O2S/c1-15-3-4-21(34)41(15)14-20-24(17-11-18(28(31,32)33)13-19(29)12-17)37-27(44-20)38-25-23(30)26(36-16(2)35-25)40-9-7-39(8-10-40)6-5-22(42)43/h11-13,15,21H,3-10,14,34H2,1-2H3,(H,42,43)(H,35,36,37,38)/t15-,21+/m1/s1.
What are the key properties of 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid?
3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 640.68 g/mol, XLogP of 4.81, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[5-[[(2S,5R)-2-amino-5-methylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoro-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 131999356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).