tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane

About tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane

tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane (PubChem CID 154636080) has the molecular formula C28H33ClF3N5O2Si and a molecular weight of 592.14 g/mol. Its IUPAC name is tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane.

Molecular Properties

Compound Name	tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane
PubChem CID	154636080
Molecular Formula	C28H33ClF3N5O2Si
Molecular Weight	592.14 g/mol
Exact Mass	591.20
IUPAC Name	tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane
SMILES	COc1cccc(-c2c[nH]c(-c3cnn(C[C@@H](C)O[Si](C)(C)C(C)(C)C)c3C(F)(F)F)c2-c2ccncn2)c1Cl
InChI	InChI=1S/C28H33ClF3N5O2Si/c1-17(39-40(6,7)27(2,3)4)15-37-26(28(30,31)32)20(14-36-37)25-23(21-11-12-33-16-35-21)19(13-34-25)18-9-8-10-22(38-5)24(18)29/h8-14,16-17,34H,15H2,1-7H3/t17-/m1/s1
InChIKey	QNSOBGXNHOLWSJ-QGZVFWFLSA-N
XLogP	8.09
TPSA	77.85 Å²
H-Bond Donors	1
H-Bond Acceptors	6
Rotatable Bonds	8
Heavy Atoms	40
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.14
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane?

The IUPAC name of tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane (CID 154636080) is tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane.

What is the SMILES notation for tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane?

The canonical SMILES for tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane is COc1cccc(-c2c[nH]c(-c3cnn(C[C@@H](C)O[Si](C)(C)C(C)(C)C)c3C(F)(F)F)c2-c2ccncn2)c1Cl.

What is the InChIKey of tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane?

The InChIKey is QNSOBGXNHOLWSJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C28H33ClF3N5O2Si/c1-17(39-40(6,7)27(2,3)4)15-37-26(28(30,31)32)20(14-36-37)25-23(21-11-12-33-16-35-21)19(13-34-25)18-9-8-10-22(38-5)24(18)29/h8-14,16-17,34H,15H2,1-7H3/t17-/m1/s1.

What are the key properties of tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane?

tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane has a molecular weight of 592.14 g/mol, XLogP of 8.09, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[(2R)-1-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-4-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]propan-2-yl]oxy-dimethylsilane is sourced from PubChem (CID 154636080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).