7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)

C24H32F6N6O5 — CID 155842732

About 7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)

7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155842732) has the molecular formula C24H32F6N6O5 and a molecular weight of 598.55 g/mol. Its IUPAC name is 7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155842732
• Molecular Formula: C24H32F6N6O5
• Molecular Weight: 598.55 g/mol
• Exact Mass: 598.23
• IUPAC Name: 7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)
• SMILES: CCOCC1CCN(CC2CC2)C2(C1)CN(c1cc(C)nc3ncnn13)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H30N6O.2C2HF3O2/c1-3-27-11-17-6-7-25(10-16-4-5-16)20(9-17)12-24(13-20)18-8-15(2)23-19-21-14-22-26(18)19;2*3-2(4,5)1(6)7/h8,14,16-17H,3-7,9-13H2,1-2H3;2*(H,6,7)
• InChIKey: RODGYCYTEGVWIG-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 133.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.55
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid) (CID 155842732) is 7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid) is CCOCC1CCN(CC2CC2)C2(C1)CN(c1cc(C)nc3ncnn13)C2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is RODGYCYTEGVWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6O.2C2HF3O2/c1-3-27-11-17-6-7-25(10-16-4-5-16)20(9-17)12-24(13-20)18-8-15(2)23-19-21-14-22-26(18)19;2*3-2(4,5)1(6)7/h8,14,16-17H,3-7,9-13H2,1-2H3;2*(H,6,7).

What are the key properties of 7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid)?

7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 598.55 g/mol, XLogP of 3.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[5-(cyclopropylmethyl)-8-(ethoxymethyl)-2,5-diazaspiro[3.5]nonan-2-yl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155842732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).