pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

C23H29F6N7O3 — CID 171798457

About pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate

pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 171798457) has the molecular formula C23H29F6N7O3 and a molecular weight of 565.52 g/mol. Its IUPAC name is pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

• Compound Name: pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• PubChem CID: 171798457
• Molecular Formula: C23H29F6N7O3
• Molecular Weight: 565.52 g/mol
• Exact Mass: 565.22
• IUPAC Name: pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate
• SMILES: CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CCNC3)nc(OC(C(F)(F)F)C(F)(F)F)nc12
• InChI: InChI=1S/C23H29F6N7O3/c1-11(2)16-10-31-36-17(16)33-20(39-18(22(24,25)26)23(27,28)29)34-19(36)32-12-7-13-3-4-14(8-12)35(13)21(37)38-15-5-6-30-9-15/h10-15,18,30H,3-9H2,1-2H3,(H,32,33,34)
• InChIKey: ANLODEAAPDPYBB-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 105.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.52
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The IUPAC name of pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 171798457) is pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate.

What is the SMILES notation for pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The canonical SMILES for pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is CC(C)c1cnn2c(NC3CC4CCC(C3)N4C(=O)OC3CCNC3)nc(OC(C(F)(F)F)C(F)(F)F)nc12.

What is the InChIKey of pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

The InChIKey is ANLODEAAPDPYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F6N7O3/c1-11(2)16-10-31-36-17(16)33-20(39-18(22(24,25)26)23(27,28)29)34-19(36)32-12-7-13-3-4-14(8-12)35(13)21(37)38-15-5-6-30-9-15/h10-15,18,30H,3-9H2,1-2H3,(H,32,33,34).

What are the key properties of pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate?

pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 565.52 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for pyrrolidin-3-yl 3-[[2-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-8-propan-2-ylpyrazolo[1,5-a][1,3,5]triazin-4-yl]amino]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 171798457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).