(1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

C20H25F3N6O4 — CID 155843695

About (1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid

(1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 155843695) has the molecular formula C20H25F3N6O4 and a molecular weight of 470.45 g/mol. Its IUPAC name is (1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: (1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
• PubChem CID: 155843695
• Molecular Formula: C20H25F3N6O4
• Molecular Weight: 470.45 g/mol
• Exact Mass: 470.19
• IUPAC Name: (1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid
• SMILES: Cn1cc(C(=O)N2CC[C@]3(CCC[C@H](CNc4ncccn4)O3)C2)cn1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H24N6O2.C2HF3O2/c1-23-12-14(10-22-23)16(25)24-9-6-18(13-24)5-2-4-15(26-18)11-21-17-19-7-3-8-20-17;3-2(4,5)1(6)7/h3,7-8,10,12,15H,2,4-6,9,11,13H2,1H3,(H,19,20,21);(H,6,7)/t15-,18-;/m1./s1
• InChIKey: VSTOXSOMFAEYHH-KQKCUOLZSA-N
• XLogP: 2.11
• TPSA: 122.47 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.45
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The IUPAC name of (1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid (CID 155843695) is (1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid.

What is the SMILES notation for (1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The canonical SMILES for (1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is Cn1cc(C(=O)N2CC[C@]3(CCC[C@H](CNc4ncccn4)O3)C2)cn1.O=C(O)C(F)(F)F.

What is the InChIKey of (1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?

The InChIKey is VSTOXSOMFAEYHH-KQKCUOLZSA-N. The full InChI is InChI=1S/C18H24N6O2.C2HF3O2/c1-23-12-14(10-22-23)16(25)24-9-6-18(13-24)5-2-4-15(26-18)11-21-17-19-7-3-8-20-17;3-2(4,5)1(6)7/h3,7-8,10,12,15H,2,4-6,9,11,13H2,1H3,(H,19,20,21);(H,6,7)/t15-,18-;/m1./s1.

What are the key properties of (1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid?

(1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 470.45 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1-methylpyrazol-4-yl)-[(5R,7R)-7-[(pyrimidin-2-ylamino)methyl]-6-oxa-2-azaspiro[4.5]decan-2-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155843695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).