3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid

C25H28F5N7O3S — CID 118909350

IUPAC3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCOC1CN(c2sc(NC3=C(F)C(N4CCN(CCC(=O)O)CC4)=NCN3)nc2-c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H28F5N7O3S/c1-40-17-11-37(12-17)23-20(14-8-15(25(28,29)30)10-16(26)9-14)33-24(41-23)34-21-19(27)22(32-13-31-21)36-6-4-35(5-7-36)3-2-18(38)39/h8-10,17,31H,2-7,11-13H2,1H3,(H,33,34)(H,38,39)
InChIKeyLAMUPCWPVSPTGP-UHFFFAOYSA-N
MW601.60 g/mol
LogP3.40
Rot. Bonds8

About 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid

3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 118909350) has the molecular formula C25H28F5N7O3S and a molecular weight of 601.60 g/mol. Its IUPAC name is 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid
PubChem CID118909350
Molecular FormulaC25H28F5N7O3S
Molecular Weight601.60 g/mol
Exact Mass601.19
IUPAC Name3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCOC1CN(c2sc(NC3=C(F)C(N4CCN(CCC(=O)O)CC4)=NCN3)nc2-c2cc(F)cc(C(F)(F)F)c2)C1
InChIInChI=1S/C25H28F5N7O3S/c1-40-17-11-37(12-17)23-20(14-8-15(25(28,29)30)10-16(26)9-14)33-24(41-23)34-21-19(27)22(32-13-31-21)36-6-4-35(5-7-36)3-2-18(38)39/h8-10,17,31H,2-7,11-13H2,1H3,(H,33,34)(H,38,39)
InChIKeyLAMUPCWPVSPTGP-UHFFFAOYSA-N
XLogP3.40
TPSA105.56 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500601.60
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

N-[5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-4-(4-fluorophenyl)-1,3-thiazol-2-yl]-2-methylpropanamide
CID 91426210
4-[3-Fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-amine
CID 118909333
3-[4-[6-[[4-(3-Ethyl-5-fluorophenyl)-5-(4-ethyl-4-methylpiperidin-1-yl)-1,3-thiazol-2-yl]amino]-5-fluoro-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909348
3-[4-[6-[[4-[3-Fluoro-5-(trifluoromethyl)phenyl]-5-(4-methoxypiperidin-1-yl)-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909357
3-[(2R)-4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,2-dihydropyrimidin-4-yl]-2-methylpiperazin-1-yl]propanoic acid
CID 118909486
3-[4-[5-Fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-hydroxyethyl(2-methoxyethyl)amino]-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909488
3-[4-[4-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-2-methyl-1,4-dihydropyrimidin-6-yl]piperazin-1-yl]propanoic acid
CID 118909528
3-[4-[6-[[4-[3-Fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130234295
Ethyl 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[2-methoxyethyl(propan-2-yl)amino]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
CID 130234319
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-(methoxymethyl)piperazin-1-yl]propanoic acid
CID 130234334
4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-amine
CID 130253890
4-[3-Fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-amine
CID 130253958

Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 118909350) is 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid is COC1CN(c2sc(NC3=C(F)C(N4CCN(CCC(=O)O)CC4)=NCN3)nc2-c2cc(F)cc(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The InChIKey is LAMUPCWPVSPTGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F5N7O3S/c1-40-17-11-37(12-17)23-20(14-8-15(25(28,29)30)10-16(26)9-14)33-24(41-23)34-21-19(27)22(32-13-31-21)36-6-4-35(5-7-36)3-2-18(38)39/h8-10,17,31H,2-7,11-13H2,1H3,(H,33,34)(H,38,39).
What are the key properties of 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 601.60 g/mol, XLogP of 3.40, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3-methoxyazetidin-1-yl)-1,3-thiazol-2-yl]amino]-1,2-dihydropyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118909350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).