4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C29H30ClF3N6O4 — CID 150795253

About 4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 150795253) has the molecular formula C29H30ClF3N6O4 and a molecular weight of 619.04 g/mol. Its IUPAC name is 4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 150795253
• Molecular Formula: C29H30ClF3N6O4
• Molecular Weight: 619.04 g/mol
• Exact Mass: 618.20
• IUPAC Name: 4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• SMILES: CC(C)(O)CCn1ncc(-c2onc(-c3cccc(OCCN4CC5(COC5)C4)c3Cl)c2-c2ncccn2)c1C(F)(F)F
• InChI: InChI=1S/C29H30ClF3N6O4/c1-27(2,40)7-10-39-25(29(31,32)33)19(13-36-39)24-21(26-34-8-4-9-35-26)23(37-43-24)18-5-3-6-20(22(18)30)42-12-11-38-14-28(15-38)16-41-17-28/h3-6,8-9,13,40H,7,10-12,14-17H2,1-2H3
• InChIKey: KERVLBUJRFEESS-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 111.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.04
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 150795253) is 4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CC(C)(O)CCn1ncc(-c2onc(-c3cccc(OCCN4CC5(COC5)C4)c3Cl)c2-c2ncccn2)c1C(F)(F)F.

What is the InChIKey of 4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The InChIKey is KERVLBUJRFEESS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30ClF3N6O4/c1-27(2,40)7-10-39-25(29(31,32)33)19(13-36-39)24-21(26-34-8-4-9-35-26)23(37-43-24)18-5-3-6-20(22(18)30)42-12-11-38-14-28(15-38)16-41-17-28/h3-6,8-9,13,40H,7,10-12,14-17H2,1-2H3.

What are the key properties of 4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 619.04 g/mol, XLogP of 5.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-chloro-3-[2-(2-oxa-6-azaspiro[3.3]heptan-6-yl)ethoxy]phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 150795253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).