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

C29H32ClF3N6O4S — CID 154636063

About 4-[4-[4-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (PubChem CID 154636063) has the molecular formula C29H32ClF3N6O4S and a molecular weight of 653.13 g/mol. Its IUPAC name is 4-[4-[4-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• PubChem CID: 154636063
• Molecular Formula: C29H32ClF3N6O4S
• Molecular Weight: 653.13 g/mol
• Exact Mass: 652.18
• IUPAC Name: 4-[4-[4-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol
• SMILES: CC(C)(O)CCn1ncc(-c2[nH]cc(-c3cccc(OCCN4CCS(=O)(=O)CC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F
• InChI: InChI=1S/C29H32ClF3N6O4S/c1-28(2,40)7-10-39-26(29(31,32)33)21(18-37-39)25-23(27-34-8-4-9-35-27)20(17-36-25)19-5-3-6-22(24(19)30)43-14-11-38-12-15-44(41,42)16-13-38/h3-6,8-9,17-18,36,40H,7,10-16H2,1-2H3
• InChIKey: DTMQQEVMTBMGRQ-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 126.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	653.13
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol (CID 154636063) is 4-[4-[4-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is CC(C)(O)CCn1ncc(-c2[nH]cc(-c3cccc(OCCN4CCS(=O)(=O)CC4)c3Cl)c2-c2ncccn2)c1C(F)(F)F.

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

The InChIKey is DTMQQEVMTBMGRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClF3N6O4S/c1-28(2,40)7-10-39-26(29(31,32)33)21(18-37-39)25-23(27-34-8-4-9-35-27)20(17-36-25)19-5-3-6-22(24(19)30)43-14-11-38-12-15-44(41,42)16-13-38/h3-6,8-9,17-18,36,40H,7,10-16H2,1-2H3.

What are the key properties of 4-[4-[4-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)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-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol has a molecular weight of 653.13 g/mol, XLogP of 4.94, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[2-chloro-3-[2-(1,1-dioxo-1,4-thiazinan-4-yl)ethoxy]phenyl]-3-pyrimidin-2-yl-1H-pyrrol-2-yl]-5-(trifluoromethyl)pyrazol-1-yl]-2-methylbutan-2-ol is sourced from PubChem (CID 154636063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).