4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide

C27H31F3N6O4S — CID 177052137

About 4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide

4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide (PubChem CID 177052137) has the molecular formula C27H31F3N6O4S and a molecular weight of 592.64 g/mol. Its IUPAC name is 4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide
• PubChem CID: 177052137
• Molecular Formula: C27H31F3N6O4S
• Molecular Weight: 592.64 g/mol
• Exact Mass: 592.21
• IUPAC Name: 4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide
• SMILES: C#CCOC1CCC(NS(=O)(=O)c2ccc(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(C)(C)O)c4)n3)cc2)CC1
• InChI: InChI=1S/C27H31F3N6O4S/c1-4-13-40-21-9-5-20(6-10-21)35-41(38,39)22-11-7-19(8-12-22)33-25-31-15-23(27(28,29)30)24(34-25)18-14-32-36(16-18)17-26(2,3)37/h1,7-8,11-12,14-16,20-21,35,37H,5-6,9-10,13,17H2,2-3H3,(H,31,33,34)
• InChIKey: XINBBKYOPKUESO-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 131.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.64
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide?

The IUPAC name of 4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide (CID 177052137) is 4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide.

What is the SMILES notation for 4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide?

The canonical SMILES for 4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide is C#CCOC1CCC(NS(=O)(=O)c2ccc(Nc3ncc(C(F)(F)F)c(-c4cnn(CC(C)(C)O)c4)n3)cc2)CC1.

What is the InChIKey of 4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide?

The InChIKey is XINBBKYOPKUESO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O4S/c1-4-13-40-21-9-5-20(6-10-21)35-41(38,39)22-11-7-19(8-12-22)33-25-31-15-23(27(28,29)30)24(34-25)18-14-32-36(16-18)17-26(2,3)37/h1,7-8,11-12,14-16,20-21,35,37H,5-6,9-10,13,17H2,2-3H3,(H,31,33,34).

What are the key properties of 4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide?

4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide has a molecular weight of 592.64 g/mol, XLogP of 4.11, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-(4-prop-2-ynoxycyclohexyl)benzenesulfonamide is sourced from PubChem (CID 177052137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).