4-[4-[3-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C28H30ClF3N6O3 — CID 138463251

About 4-[4-[3-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 138463251) has the molecular formula C28H30ClF3N6O3 and a molecular weight of 591.03 g/mol. Its IUPAC name is 4-[4-[3-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 138463251
• Molecular Formula: C28H30ClF3N6O3
• Molecular Weight: 591.03 g/mol
• Exact Mass: 590.20
• IUPAC Name: 4-[4-[3-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)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(OCCN4CCCC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F
• InChI: InChI=1S/C28H30ClF3N6O3/c1-27(2,39)9-14-38-25(28(30,31)32)19(17-35-38)24-21(26-33-10-6-11-34-26)23(36-41-24)18-7-5-8-20(22(18)29)40-16-15-37-12-3-4-13-37/h5-8,10-11,17,39H,3-4,9,12-16H2,1-2H3
• InChIKey: CAGPTUFFIOORPB-UHFFFAOYSA-N
• XLogP: 5.97
• TPSA: 102.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.03
LogP ≤ 5	5.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 138463251) is 4-[4-[3-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)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(OCCN4CCCC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F.

What is the InChIKey of 4-[4-[3-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The InChIKey is CAGPTUFFIOORPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClF3N6O3/c1-27(2,39)9-14-38-25(28(30,31)32)19(17-35-38)24-21(26-33-10-6-11-34-26)23(36-41-24)18-7-5-8-20(22(18)29)40-16-15-37-12-3-4-13-37/h5-8,10-11,17,39H,3-4,9,12-16H2,1-2H3.

What are the key properties of 4-[4-[3-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)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-pyrrolidin-1-ylethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 591.03 g/mol, XLogP of 5.97, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[2-chloro-3-(2-pyrrolidin-1-ylethoxy)phenyl]-4-pyrimidin-2-yl-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 138463251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).