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

C30H35ClF3N5O2Si — CID 154636094

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

tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane (PubChem CID 154636094) has the molecular formula C30H35ClF3N5O2Si and a molecular weight of 618.18 g/mol. Its IUPAC name is tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane.

Molecular Properties

• Compound Name: tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
• PubChem CID: 154636094
• Molecular Formula: C30H35ClF3N5O2Si
• Molecular Weight: 618.18 g/mol
• Exact Mass: 617.22
• IUPAC Name: tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane
• SMILES: COc1cccc(-c2c[nH]c(-c3cnn(C4CC(C)(O[Si](C)(C)C(C)(C)C)C4)c3C(F)(F)F)c2-c2ncccn2)c1Cl
• InChI: InChI=1S/C30H35ClF3N5O2Si/c1-28(2,3)42(6,7)41-29(4)14-18(15-29)39-26(30(32,33)34)21(17-38-39)25-23(27-35-12-9-13-36-27)20(16-37-25)19-10-8-11-22(40-5)24(19)31/h8-13,16-18,37H,14-15H2,1-7H3
• InChIKey: SKTVKCCEDLDBEL-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 77.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.18
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane (CID 154636094) is tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane.

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

The canonical SMILES for tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane is COc1cccc(-c2c[nH]c(-c3cnn(C4CC(C)(O[Si](C)(C)C(C)(C)C)C4)c3C(F)(F)F)c2-c2ncccn2)c1Cl.

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

The InChIKey is SKTVKCCEDLDBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClF3N5O2Si/c1-28(2,3)42(6,7)41-29(4)14-18(15-29)39-26(30(32,33)34)21(17-38-39)25-23(27-35-12-9-13-36-27)20(16-37-25)19-10-8-11-22(40-5)24(19)31/h8-13,16-18,37H,14-15H2,1-7H3.

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

tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane has a molecular weight of 618.18 g/mol, XLogP of 8.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-[4-[4-(2-chloro-3-methoxyphenyl)-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-1-methylcyclobutyl]oxy-dimethylsilane is sourced from PubChem (CID 154636094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).