4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C26H28ClF3N6O3 — CID 138463252

About 4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 138463252) has the molecular formula C26H28ClF3N6O3 and a molecular weight of 565.00 g/mol. Its IUPAC name is 4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 138463252
• Molecular Formula: C26H28ClF3N6O3
• Molecular Weight: 565.00 g/mol
• Exact Mass: 564.19
• IUPAC Name: 4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• SMILES: CN(C)CCOc1c#ccc(C2=NOC(c3cnn(CCC(C)(C)O)c3C(F)(F)F)C2c2ncccn2)c1Cl
• InChI: InChI=1S/C26H28ClF3N6O3/c1-25(2,37)9-12-36-23(26(28,29)30)17(15-33-36)22-19(24-31-10-6-11-32-24)21(34-39-22)16-7-5-8-18(20(16)27)38-14-13-35(3)4/h6-7,10-11,15,19,22,37H,9,12-14H2,1-4H3
• InChIKey: YZGAMGKDDHXTDP-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 97.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.00
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 138463252) is 4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CN(C)CCOc1c#ccc(C2=NOC(c3cnn(CCC(C)(C)O)c3C(F)(F)F)C2c2ncccn2)c1Cl.

What is the InChIKey of 4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The InChIKey is YZGAMGKDDHXTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClF3N6O3/c1-25(2,37)9-12-36-23(26(28,29)30)17(15-33-36)22-19(24-31-10-6-11-32-24)21(34-39-22)16-7-5-8-18(20(16)27)38-14-13-35(3)4/h6-7,10-11,15,19,22,37H,9,12-14H2,1-4H3.

What are the key properties of 4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 565.00 g/mol, XLogP of 4.31, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[3-[6-chloro-5-[2-(dimethylamino)ethoxy]cyclohexa-1,5-dien-3-yn-1-yl]-4-pyrimidin-2-yl-4,5-dihydro-1,2-oxazol-5-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 138463252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).