(1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

C20H25F3N6O4 — CID 155851923

About (1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid

(1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155851923) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155851923
• Molecular Formula: C20H25F3N6O4
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.19
• IUPAC Name: (1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cc1cnc(NCCC2CCOC23CN(C(=O)c2cnn(C)c2)C3)nc1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N6O2.C2HF3O2/c1-13-7-20-17(21-8-13)19-5-3-15-4-6-26-18(15)11-24(12-18)16(25)14-9-22-23(2)10-14;3-2(4,5)1(6)7/h7-10,15H,3-6,11-12H2,1-2H3,(H,19,20,21);(H,6,7)
• InChIKey: XFMIQODHVVUYOO-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	1.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155851923) is (1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cc1cnc(NCCC2CCOC23CN(C(=O)c2cnn(C)c2)C3)nc1.O=C(O)C(F)(F)F.

What is the InChIKey of (1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is XFMIQODHVVUYOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c1-13-7-20-17(21-8-13)19-5-3-15-4-6-26-18(15)11-24(12-18)16(25)14-9-22-23(2)10-14;3-2(4,5)1(6)7/h7-10,15H,3-6,11-12H2,1-2H3,(H,19,20,21);(H,6,7).

What are the key properties of (1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid?

(1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 1.89, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpyrazol-4-yl)-[8-[2-[(5-methylpyrimidin-2-yl)amino]ethyl]-5-oxa-2-azaspiro[3.4]octan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155851923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).