3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid

C28H34ClF4N7O2S — CID 118909511

IUPAC3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCC[C@@H]1CCCN1CC1=C(c2ccc(Cl)c(C(F)(F)F)c2)NC(Nc2ncnc(N3CCN(CCC(=O)O)CC3)c2F)S1
InChIInChI=1S/C28H34ClF4N7O2S/c1-2-18-4-3-8-40(18)15-21-24(17-5-6-20(29)19(14-17)28(31,32)33)36-27(43-21)37-25-23(30)26(35-16-34-25)39-12-10-38(11-13-39)9-7-22(41)42/h5-6,14,16,18,27,36H,2-4,7-13,15H2,1H3,(H,41,42)(H,34,35,37)/t18-,27?/m1/s1
InChIKeyOQEYIQMSLGZEIP-XZATXCMXSA-N
MW644.14 g/mol
LogP5.16
Rot. Bonds10

About 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-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-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid (PubChem CID 118909511) has the molecular formula C28H34ClF4N7O2S and a molecular weight of 644.14 g/mol. Its IUPAC name is 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-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-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
PubChem CID118909511
Molecular FormulaC28H34ClF4N7O2S
Molecular Weight644.14 g/mol
Exact Mass643.21
IUPAC Name3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
SMILESCC[C@@H]1CCCN1CC1=C(c2ccc(Cl)c(C(F)(F)F)c2)NC(Nc2ncnc(N3CCN(CCC(=O)O)CC3)c2F)S1
InChIInChI=1S/C28H34ClF4N7O2S/c1-2-18-4-3-8-40(18)15-21-24(17-5-6-20(29)19(14-17)28(31,32)33)36-27(43-21)37-25-23(30)26(35-16-34-25)39-12-10-38(11-13-39)9-7-22(41)42/h5-6,14,16,18,27,36H,2-4,7-13,15H2,1H3,(H,41,42)(H,34,35,37)/t18-,27?/m1/s1
InChIKeyOQEYIQMSLGZEIP-XZATXCMXSA-N
XLogP5.16
TPSA96.86 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.14
LogP ≤ 55.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Related Compounds

3-[(2S)-4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
CID 118909346
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
ethyl 3-[4-[6-[[4-(3-ethyl-5-fluorophenyl)-5-[[(2S)-2-(2-methylpropyl)pyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoate
CID 118909468
3-[(2S)-4-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]-2-(methoxymethyl)piperazin-1-yl]propanoic acid
CID 118909524
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
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]propanoic acid
CID 130234293
ethyl 3-[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]piperazin-1-yl]propanoate
CID 130234300
3-[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]piperazin-1-yl]propanoic acid
CID 130234340
3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130254196
3-[4-[6-[[5-[[(2S,5R)-2-amino-5-pentylpyrrolidin-1-yl]methyl]-4-[4-chloro-3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130254307
3-[4-[6-[[4-[3-chloro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130254704

Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-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-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid (CID 118909511) is 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-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-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-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-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid is CC[C@@H]1CCCN1CC1=C(c2ccc(Cl)c(C(F)(F)F)c2)NC(Nc2ncnc(N3CCN(CCC(=O)O)CC3)c2F)S1.
What is the InChIKey of 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid?
The InChIKey is OQEYIQMSLGZEIP-XZATXCMXSA-N. The full InChI is InChI=1S/C28H34ClF4N7O2S/c1-2-18-4-3-8-40(18)15-21-24(17-5-6-20(29)19(14-17)28(31,32)33)36-27(43-21)37-25-23(30)26(35-16-34-25)39-12-10-38(11-13-39)9-7-22(41)42/h5-6,14,16,18,27,36H,2-4,7-13,15H2,1H3,(H,41,42)(H,34,35,37)/t18-,27?/m1/s1.
What are the key properties of 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-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-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid has a molecular weight of 644.14 g/mol, XLogP of 5.16, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[4-[4-chloro-3-(trifluoromethyl)phenyl]-5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-2,3-dihydro-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperazin-1-yl]propanoic acid is sourced from PubChem (CID 118909511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).