4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

C29H34ClF3N6O2 — CID 154636142

About 4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol

4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 154636142) has the molecular formula C29H34ClF3N6O2 and a molecular weight of 591.08 g/mol. Its IUPAC name is 4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 154636142
• Molecular Formula: C29H34ClF3N6O2
• Molecular Weight: 591.08 g/mol
• Exact Mass: 590.24
• IUPAC Name: 4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• SMILES: CCN(CC)CCOc1cccc(-c2c[nH]c(-c3cnn(CCC(C)(C)O)c3C(F)(F)F)c2-c2ncccn2)c1Cl
• InChI: InChI=1S/C29H34ClF3N6O2/c1-5-38(6-2)15-16-41-22-10-7-9-19(24(22)30)20-17-36-25(23(20)27-34-12-8-13-35-27)21-18-37-39(14-11-28(3,4)40)26(21)29(31,32)33/h7-10,12-13,17-18,36,40H,5-6,11,14-16H2,1-4H3
• InChIKey: BZZOJGUIOWMSHM-UHFFFAOYSA-N
• XLogP: 6.56
• TPSA: 92.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.08
LogP ≤ 5	6.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The IUPAC name of 4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 154636142) is 4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The canonical SMILES for 4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CCN(CC)CCOc1cccc(-c2c[nH]c(-c3cnn(CCC(C)(C)O)c3C(F)(F)F)c2-c2ncccn2)c1Cl.

What is the InChIKey of 4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

The InChIKey is BZZOJGUIOWMSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34ClF3N6O2/c1-5-38(6-2)15-16-41-22-10-7-9-19(24(22)30)20-17-36-25(23(20)27-34-12-8-13-35-27)21-18-37-39(14-11-28(3,4)40)26(21)29(31,32)33/h7-10,12-13,17-18,36,40H,5-6,11,14-16H2,1-4H3.

What are the key properties of 4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol?

4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 591.08 g/mol, XLogP of 6.56, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-chloro-3-[2-(diethylamino)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 154636142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).