[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C26H35F3N6O4 — CID 171798359

About [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798359) has the molecular formula C26H35F3N6O4 and a molecular weight of 552.60 g/mol. Its IUPAC name is [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171798359
• Molecular Formula: C26H35F3N6O4
• Molecular Weight: 552.60 g/mol
• Exact Mass: 552.27
• IUPAC Name: [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C(=O)OC(C)(C)C)C3)cc(C(F)(F)F)nc12
• InChI: InChI=1S/C26H35F3N6O4/c1-14(2)19-11-30-35-21(10-20(26(27,28)29)32-22(19)35)31-15-8-16-6-7-17(9-15)34(16)24(37)38-18-12-33(13-18)23(36)39-25(3,4)5/h10-11,14-18,31H,6-9,12-13H2,1-5H3
• InChIKey: ZIJZJJDSUGUZOU-UHFFFAOYSA-N
• XLogP: 5.03
• TPSA: 101.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.60
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798359) is [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CN(C(=O)OC(C)(C)C)C3)cc(C(F)(F)F)nc12.

What is the InChIKey of [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZIJZJJDSUGUZOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35F3N6O4/c1-14(2)19-11-30-35-21(10-20(26(27,28)29)32-22(19)35)31-15-8-16-6-7-17(9-15)34(16)24(37)38-18-12-33(13-18)23(36)39-25(3,4)5/h10-11,14-18,31H,6-9,12-13H2,1-5H3.

What are the key properties of [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 552.60 g/mol, XLogP of 5.03, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl] 3-[[3-propan-2-yl-5-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).