3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane

C29H36F4N6O2S — CID 158334911

IUPAC3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane
SMILESC.C[C@@H]1CCCN1Cc1sc(Cc2cc(N3CCN(CCC(=O)O)CC3)ncn2)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F4N6O2S.CH4/c1-18-3-2-5-38(18)16-23-27(19-11-20(28(30,31)32)13-21(29)12-19)35-25(41-23)15-22-14-24(34-17-33-22)37-9-7-36(8-10-37)6-4-26(39)40;/h11-14,17-18H,2-10,15-16H2,1H3,(H,39,40);1H4/t18-;/m1./s1
InChIKeyGQLPTEAPVNWMJV-GMUIIQOCSA-N
MW608.71 g/mol
LogP5.57
Rot. Bonds9

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

3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane (PubChem CID 158334911) has the molecular formula C29H36F4N6O2S and a molecular weight of 608.71 g/mol. Its IUPAC name is 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane.

Molecular Properties

Compound Name3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane
PubChem CID158334911
Molecular FormulaC29H36F4N6O2S
Molecular Weight608.71 g/mol
Exact Mass608.26
IUPAC Name3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane
SMILESC.C[C@@H]1CCCN1Cc1sc(Cc2cc(N3CCN(CCC(=O)O)CC3)ncn2)nc1-c1cc(F)cc(C(F)(F)F)c1
InChIInChI=1S/C28H32F4N6O2S.CH4/c1-18-3-2-5-38(18)16-23-27(19-11-20(28(30,31)32)13-21(29)12-19)35-25(41-23)15-22-14-24(34-17-33-22)37-9-7-36(8-10-37)6-4-26(39)40;/h11-14,17-18H,2-10,15-16H2,1H3,(H,39,40);1H4/t18-;/m1./s1
InChIKeyGQLPTEAPVNWMJV-GMUIIQOCSA-N
XLogP5.57
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.71
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane?
The IUPAC name of 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane (CID 158334911) is 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane.
What is the SMILES notation for 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane?
The canonical SMILES for 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane is C.C[C@@H]1CCCN1Cc1sc(Cc2cc(N3CCN(CCC(=O)O)CC3)ncn2)nc1-c1cc(F)cc(C(F)(F)F)c1.
What is the InChIKey of 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane?
The InChIKey is GQLPTEAPVNWMJV-GMUIIQOCSA-N. The full InChI is InChI=1S/C28H32F4N6O2S.CH4/c1-18-3-2-5-38(18)16-23-27(19-11-20(28(30,31)32)13-21(29)12-19)35-25(41-23)15-22-14-24(34-17-33-22)37-9-7-36(8-10-37)6-4-26(39)40;/h11-14,17-18H,2-10,15-16H2,1H3,(H,39,40);1H4/t18-;/m1./s1.
What are the key properties of 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane?
3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane has a molecular weight of 608.71 g/mol, XLogP of 5.57, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[6-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]methyl]pyrimidin-4-yl]piperazin-1-yl]propanoic acid;methane is sourced from PubChem (CID 158334911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).