tert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane

C34H47Cl2F3N6O2Si — CID 160578477

IUPACtert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane
SMILESCCC[C@H](COc1ccc(Cl)c(-c2nc(-c3c(C)c(Cl)nn3C)c(C)c(N3CC4(CN(CC(F)(F)F)C4)C3)n2)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H47Cl2F3N6O2Si/c1-10-11-24(47-48(8,9)32(4,5)6)15-46-23-12-13-26(35)25(14-23)30-40-27(28-22(3)29(36)42-43(28)7)21(2)31(41-30)45-18-33(19-45)16-44(17-33)20-34(37,38)39/h12-14,24H,10-11,15-20H2,1-9H3/t24-/m1/s1
InChIKeyVYNFVEWCTMMOGD-XMMPIXPASA-N
MW727.78 g/mol
LogP8.72
Rot. Bonds11

About tert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane

tert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane (PubChem CID 160578477) has the molecular formula C34H47Cl2F3N6O2Si and a molecular weight of 727.78 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Nametert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane
PubChem CID160578477
Molecular FormulaC34H47Cl2F3N6O2Si
Molecular Weight727.78 g/mol
Exact Mass726.29
IUPAC Nametert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane
SMILESCCC[C@H](COc1ccc(Cl)c(-c2nc(-c3c(C)c(Cl)nn3C)c(C)c(N3CC4(CN(CC(F)(F)F)C4)C3)n2)c1)O[Si](C)(C)C(C)(C)C
InChIInChI=1S/C34H47Cl2F3N6O2Si/c1-10-11-24(47-48(8,9)32(4,5)6)15-46-23-12-13-26(35)25(14-23)30-40-27(28-22(3)29(36)42-43(28)7)21(2)31(41-30)45-18-33(19-45)16-44(17-33)20-34(37,38)39/h12-14,24H,10-11,15-20H2,1-9H3/t24-/m1/s1
InChIKeyVYNFVEWCTMMOGD-XMMPIXPASA-N
XLogP8.72
TPSA68.54 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.78
LogP ≤ 58.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane?
The IUPAC name of tert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane (CID 160578477) is tert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane.
What is the SMILES notation for tert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane?
The canonical SMILES for tert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane is CCC[C@H](COc1ccc(Cl)c(-c2nc(-c3c(C)c(Cl)nn3C)c(C)c(N3CC4(CN(CC(F)(F)F)C4)C3)n2)c1)O[Si](C)(C)C(C)(C)C.
What is the InChIKey of tert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane?
The InChIKey is VYNFVEWCTMMOGD-XMMPIXPASA-N. The full InChI is InChI=1S/C34H47Cl2F3N6O2Si/c1-10-11-24(47-48(8,9)32(4,5)6)15-46-23-12-13-26(35)25(14-23)30-40-27(28-22(3)29(36)42-43(28)7)21(2)31(41-30)45-18-33(19-45)16-44(17-33)20-34(37,38)39/h12-14,24H,10-11,15-20H2,1-9H3/t24-/m1/s1.
What are the key properties of tert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane?
tert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane has a molecular weight of 727.78 g/mol, XLogP of 8.72, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2R)-1-[4-chloro-3-[4-(3-chloro-1,4-dimethylpyrazol-5-yl)-5-methyl-6-[6-(2,2,2-trifluoroethyl)-2,6-diazaspiro[3.3]heptan-2-yl]pyrimidin-2-yl]phenoxy]pentan-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 160578477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).