3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid

C27H29ClF3N5O4Si — CID 154695818

About 3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid

3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid (PubChem CID 154695818) has the molecular formula C27H29ClF3N5O4Si and a molecular weight of 608.09 g/mol. Its IUPAC name is 3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid.

Molecular Properties

• Compound Name: 3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid
• PubChem CID: 154695818
• Molecular Formula: C27H29ClF3N5O4Si
• Molecular Weight: 608.09 g/mol
• Exact Mass: 607.16
• IUPAC Name: 3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid
• SMILES: C[C@H](Cn1ncc(-c2onc(-c3cccc(C(=O)O)c3Cl)c2-c2ccncn2)c1C(F)(F)F)O[Si](C)(C)C(C)(C)C
• InChI: InChI=1S/C27H29ClF3N5O4Si/c1-15(40-41(5,6)26(2,3)4)13-36-24(27(29,30)31)18(12-34-36)23-20(19-10-11-32-14-33-19)22(35-39-23)16-8-7-9-17(21(16)28)25(37)38/h7-12,14-15H,13H2,1-6H3,(H,37,38)/t15-/m1/s1
• InChIKey: LRYGTRMCIZITON-OAHLLOKOSA-N
• XLogP: 7.44
• TPSA: 116.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.09
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid?

The IUPAC name of 3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid (CID 154695818) is 3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid.

What is the SMILES notation for 3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid?

The canonical SMILES for 3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid is C[C@H](Cn1ncc(-c2onc(-c3cccc(C(=O)O)c3Cl)c2-c2ccncn2)c1C(F)(F)F)O[Si](C)(C)C(C)(C)C.

What is the InChIKey of 3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid?

The InChIKey is LRYGTRMCIZITON-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H29ClF3N5O4Si/c1-15(40-41(5,6)26(2,3)4)13-36-24(27(29,30)31)18(12-34-36)23-20(19-10-11-32-14-33-19)22(35-39-23)16-8-7-9-17(21(16)28)25(37)38/h7-12,14-15H,13H2,1-6H3,(H,37,38)/t15-/m1/s1.

What are the key properties of 3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid?

3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid has a molecular weight of 608.09 g/mol, XLogP of 7.44, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[1-[(2R)-2-[tert-butyl(dimethyl)silyl]oxypropyl]-5-(trifluoromethyl)pyrazol-4-yl]-4-pyrimidin-4-yl-1,2-oxazol-3-yl]-2-chlorobenzoic acid is sourced from PubChem (CID 154695818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).