3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid

C27H30ClF4N7O3S — CID 130234276

IUPAC3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCO[C@H]1CCCN(c2sc(Nc3ncnc(N4CCN(CCC(=O)O)CC4)c3F)nc2-c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C27H30ClF4N7O3S/c1-42-17-3-2-7-39(14-17)25-22(16-4-5-19(28)18(13-16)27(30,31)32)35-26(43-25)36-23-21(29)24(34-15-33-23)38-11-9-37(10-12-38)8-6-20(40)41/h4-5,13,15,17H,2-3,6-12,14H2,1H3,(H,40,41)(H,33,34,35,36)/t17-/m0/s1
InChIKeyBHWVGYXVMXDARV-KRWDZBQOSA-N
MW644.10 g/mol
LogP5.37
Rot. Bonds9

About 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid

3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 130234276) has the molecular formula C27H30ClF4N7O3S and a molecular weight of 644.10 g/mol. Its IUPAC name is 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid.

Molecular Properties

Compound Name3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
PubChem CID130234276
Molecular FormulaC27H30ClF4N7O3S
Molecular Weight644.10 g/mol
Exact Mass643.18
IUPAC Name3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCO[C@H]1CCCN(c2sc(Nc3ncnc(N4CCN(CCC(=O)O)CC4)c3F)nc2-c2ccc(Cl)c(C(F)(F)F)c2)C1
InChIInChI=1S/C27H30ClF4N7O3S/c1-42-17-3-2-7-39(14-17)25-22(16-4-5-19(28)18(13-16)27(30,31)32)35-26(43-25)36-23-21(29)24(34-15-33-23)38-11-9-37(10-12-38)8-6-20(40)41/h4-5,13,15,17H,2-3,6-12,14H2,1H3,(H,40,41)(H,33,34,35,36)/t17-/m0/s1
InChIKeyBHWVGYXVMXDARV-KRWDZBQOSA-N
XLogP5.37
TPSA106.95 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.10
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid with MolForge

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Related Compounds

ethyl 4-fluoro-1-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperidine-4-carboxylate
CID 118909327
ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909353
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
ethyl 3-[4-[6-[[4-(4-chloro-3-ethylphenyl)-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909432
3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpiperidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
CID 118909464
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-[6-[[4-(3-chloro-5-ethylphenyl)-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909490
3-[4-[5-Fluoro-6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-(3,3,4-trimethylpiperazin-1-yl)-1,3-thiazol-2-yl]amino]pyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 118909520
2-[4-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]acetic acid
CID 130234270
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-(methoxymethyl)piperazin-1-yl]propanoic acid
CID 130234275
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
ethyl 3-[4-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 130234285

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The IUPAC name of 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 130234276) is 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid.
What is the SMILES notation for 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The canonical SMILES for 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid is CO[C@H]1CCCN(c2sc(Nc3ncnc(N4CCN(CCC(=O)O)CC4)c3F)nc2-c2ccc(Cl)c(C(F)(F)F)c2)C1.
What is the InChIKey of 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The InChIKey is BHWVGYXVMXDARV-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H30ClF4N7O3S/c1-42-17-3-2-7-39(14-17)25-22(16-4-5-19(28)18(13-16)27(30,31)32)35-26(43-25)36-23-21(29)24(34-15-33-23)38-11-9-37(10-12-38)8-6-20(40)41/h4-5,13,15,17H,2-3,6-12,14H2,1H3,(H,40,41)(H,33,34,35,36)/t17-/m0/s1.
What are the key properties of 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 644.10 g/mol, XLogP of 5.37, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[(3S)-3-methoxypiperidin-1-yl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 130234276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).