[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone

C29H41F3N6O2 — CID 123942453

About [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone (PubChem CID 123942453) has the molecular formula C29H41F3N6O2 and a molecular weight of 562.68 g/mol. Its IUPAC name is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone.

Molecular Properties

• Compound Name: [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone
• PubChem CID: 123942453
• Molecular Formula: C29H41F3N6O2
• Molecular Weight: 562.68 g/mol
• Exact Mass: 562.32
• IUPAC Name: [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone
• SMILES: CCCC1CCC2(C)CC1(C(=O)N1CCCCC1c1cc3nc(N4CCC(N)C4)c(C)cn3n1)C(C(F)(F)F)O2
• InChI: InChI=1S/C29H41F3N6O2/c1-4-7-19-9-11-27(3)17-28(19,25(40-27)29(30,31)32)26(39)37-12-6-5-8-22(37)21-14-23-34-24(18(2)15-38(23)35-21)36-13-10-20(33)16-36/h14-15,19-20,22,25H,4-13,16-17,33H2,1-3H3
• InChIKey: WGGIKPXBQOOIIN-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 88.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.68
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone?

The IUPAC name of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone (CID 123942453) is [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone.

What is the SMILES notation for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone?

The canonical SMILES for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone is CCCC1CCC2(C)CC1(C(=O)N1CCCCC1c1cc3nc(N4CCC(N)C4)c(C)cn3n1)C(C(F)(F)F)O2.

What is the InChIKey of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone?

The InChIKey is WGGIKPXBQOOIIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41F3N6O2/c1-4-7-19-9-11-27(3)17-28(19,25(40-27)29(30,31)32)26(39)37-12-6-5-8-22(37)21-14-23-34-24(18(2)15-38(23)35-21)36-13-10-20(33)16-36/h14-15,19-20,22,25H,4-13,16-17,33H2,1-3H3.

What are the key properties of [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone?

[2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone has a molecular weight of 562.68 g/mol, XLogP of 4.94, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[5-(3-aminopyrrolidin-1-yl)-6-methylpyrazolo[1,5-a]pyrimidin-2-yl]piperidin-1-yl]-[5-methyl-2-propyl-7-(trifluoromethyl)-6-oxabicyclo[3.2.1]octan-1-yl]methanone is sourced from PubChem (CID 123942453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).