azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C27H31F3N6O2 — CID 171798230

About azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798230) has the molecular formula C27H31F3N6O2 and a molecular weight of 528.58 g/mol. Its IUPAC name is azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171798230
• Molecular Formula: C27H31F3N6O2
• Molecular Weight: 528.58 g/mol
• Exact Mass: 528.25
• IUPAC Name: azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CNC3)cc(-c3ccc(C(F)(F)F)cc3)nc12
• InChI: InChI=1S/C27H31F3N6O2/c1-15(2)22-14-32-36-24(11-23(34-25(22)36)16-3-5-17(6-4-16)27(28,29)30)33-18-9-19-7-8-20(10-18)35(19)26(37)38-21-12-31-13-21/h3-6,11,14-15,18-21,31,33H,7-10,12-13H2,1-2H3
• InChIKey: ZFMPQRAQASJXDW-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 83.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	528.58
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798230) is azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CNC3)cc(-c3ccc(C(F)(F)F)cc3)nc12.

What is the InChIKey of azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ZFMPQRAQASJXDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O2/c1-15(2)22-14-32-36-24(11-23(34-25(22)36)16-3-5-17(6-4-16)27(28,29)30)33-18-9-19-7-8-20(10-18)35(19)26(37)38-21-12-31-13-21/h3-6,11,14-15,18-21,31,33H,7-10,12-13H2,1-2H3.

What are the key properties of azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 528.58 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for azetidin-3-yl 3-[[3-propan-2-yl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-7-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).