2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid

C29H33F4IN6O3S — CID 118909347

IUPAC2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid
SMILESCC[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCC(OCC(=O)O)CC3)c2F)nc1-c1cc(CI)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F4IN6O3S/c1-2-20-4-3-7-40(20)14-22-25(18-10-17(13-34)11-19(12-18)29(31,32)33)37-28(44-22)38-26-24(30)27(36-16-35-26)39-8-5-21(6-9-39)43-15-23(41)42/h10-12,16,20-21H,2-9,13-15H2,1H3,(H,41,42)(H,35,36,37,38)/t20-/m1/s1
InChIKeyXUEBITNQLCYRHS-HXUWFJFHSA-N
MW748.58 g/mol
LogP6.88
Rot. Bonds11

About 2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid

2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid (PubChem CID 118909347) has the molecular formula C29H33F4IN6O3S and a molecular weight of 748.58 g/mol. Its IUPAC name is 2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid.

Molecular Properties

Compound Name2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid
PubChem CID118909347
Molecular FormulaC29H33F4IN6O3S
Molecular Weight748.58 g/mol
Exact Mass748.13
IUPAC Name2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid
SMILESCC[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCC(OCC(=O)O)CC3)c2F)nc1-c1cc(CI)cc(C(F)(F)F)c1
InChIInChI=1S/C29H33F4IN6O3S/c1-2-20-4-3-7-40(20)14-22-25(18-10-17(13-34)11-19(12-18)29(31,32)33)37-28(44-22)38-26-24(30)27(36-16-35-26)39-8-5-21(6-9-39)43-15-23(41)42/h10-12,16,20-21H,2-9,13-15H2,1H3,(H,41,42)(H,35,36,37,38)/t20-/m1/s1
InChIKeyXUEBITNQLCYRHS-HXUWFJFHSA-N
XLogP6.88
TPSA103.71 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500748.58
LogP ≤ 56.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid?
The IUPAC name of 2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid (CID 118909347) is 2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid.
What is the SMILES notation for 2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid?
The canonical SMILES for 2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid is CC[C@@H]1CCCN1Cc1sc(Nc2ncnc(N3CCC(OCC(=O)O)CC3)c2F)nc1-c1cc(CI)cc(C(F)(F)F)c1.
What is the InChIKey of 2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid?
The InChIKey is XUEBITNQLCYRHS-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H33F4IN6O3S/c1-2-20-4-3-7-40(20)14-22-25(18-10-17(13-34)11-19(12-18)29(31,32)33)37-28(44-22)38-26-24(30)27(36-16-35-26)39-8-5-21(6-9-39)43-15-23(41)42/h10-12,16,20-21H,2-9,13-15H2,1H3,(H,41,42)(H,35,36,37,38)/t20-/m1/s1.
What are the key properties of 2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid?
2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid has a molecular weight of 748.58 g/mol, XLogP of 6.88, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[6-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(iodomethyl)-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-5-fluoropyrimidin-4-yl]piperidin-4-yl]oxyacetic acid is sourced from PubChem (CID 118909347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).