4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

C22H25F6N5O6 — CID 118746774

About 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)

4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746774) has the molecular formula C22H25F6N5O6 and a molecular weight of 569.46 g/mol. Its IUPAC name is 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746774
• Molecular Formula: C22H25F6N5O6
• Molecular Weight: 569.46 g/mol
• Exact Mass: 569.17
• IUPAC Name: 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)
• SMILES: Cn1cc(N2CC3(CCN(Cc4cccnc4)CC3)OCC2=O)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H23N5O2.2C2HF3O2/c1-21-12-16(10-20-21)23-14-18(25-13-17(23)24)4-7-22(8-5-18)11-15-3-2-6-19-9-15;2*3-2(4,5)1(6)7/h2-3,6,9-10,12H,4-5,7-8,11,13-14H2,1H3;2*(H,6,7)
• InChIKey: JEJCUWPIWMKULB-UHFFFAOYSA-N
• XLogP: 2.48
• TPSA: 138.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.46
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) (CID 118746774) is 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is Cn1cc(N2CC3(CCN(Cc4cccnc4)CC3)OCC2=O)cn1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is JEJCUWPIWMKULB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O2.2C2HF3O2/c1-21-12-16(10-20-21)23-14-18(25-13-17(23)24)4-7-22(8-5-18)11-15-3-2-6-19-9-15;2*3-2(4,5)1(6)7/h2-3,6,9-10,12H,4-5,7-8,11,13-14H2,1H3;2*(H,6,7).

What are the key properties of 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid)?

4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 569.46 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(1-methylpyrazol-4-yl)-9-(pyridin-3-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-3-one;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).