1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid)

C25H29F9N4O8 — CID 118747136

About 1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid)

1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid) (PubChem CID 118747136) has the molecular formula C25H29F9N4O8 and a molecular weight of 684.51 g/mol. Its IUPAC name is 1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: 1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid)
• PubChem CID: 118747136
• Molecular Formula: C25H29F9N4O8
• Molecular Weight: 684.51 g/mol
• Exact Mass: 684.18
• IUPAC Name: 1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid)
• SMILES: O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Cn2cc3c(n2)C(CNCC2CCOCC2)OCC3)nc1
• InChI: InChI=1S/C19H26N4O2.3C2HF3O2/c1-2-7-21-17(3-1)14-23-13-16-6-10-25-18(19(16)22-23)12-20-11-15-4-8-24-9-5-15;3*3-2(4,5)1(6)7/h1-3,7,13,15,18,20H,4-6,8-12,14H2;3*(H,6,7)
• InChIKey: UXUYQUFEQWNNOJ-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 173.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	684.51
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid)?

The IUPAC name of 1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid) (CID 118747136) is 1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid).

What is the SMILES notation for 1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid)?

The canonical SMILES for 1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.c1ccc(Cn2cc3c(n2)C(CNCC2CCOCC2)OCC3)nc1.

What is the InChIKey of 1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid)?

The InChIKey is UXUYQUFEQWNNOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2.3C2HF3O2/c1-2-7-21-17(3-1)14-23-13-16-6-10-25-18(19(16)22-23)12-20-11-15-4-8-24-9-5-15;3*3-2(4,5)1(6)7/h1-3,7,13,15,18,20H,4-6,8-12,14H2;3*(H,6,7).

What are the key properties of 1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid)?

1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid) has a molecular weight of 684.51 g/mol, XLogP of 3.86, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(oxan-4-yl)-N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]methanamine;tris(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118747136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).