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

C22H27F4N3O4 — CID 118744918

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

N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;2,2,2-trifluoroacetic acid (PubChem CID 118744918) has the molecular formula C22H27F4N3O4 and a molecular weight of 473.47 g/mol. Its IUPAC name is N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;2,2,2-trifluoroacetic acid
• PubChem CID: 118744918
• Molecular Formula: C22H27F4N3O4
• Molecular Weight: 473.47 g/mol
• Exact Mass: 473.19
• IUPAC Name: N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;2,2,2-trifluoroacetic acid
• SMILES: Fc1cccc(CNCC2OCCc3cn(CC4CCOCC4)nc32)c1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C20H26FN3O2.C2HF3O2/c21-18-3-1-2-16(10-18)11-22-12-19-20-17(6-9-26-19)14-24(23-20)13-15-4-7-25-8-5-15;3-2(4,5)1(6)7/h1-3,10,14-15,19,22H,4-9,11-13H2;(H,6,7)
• InChIKey: VARYWJMSTVXKRY-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 85.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	473.47
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;2,2,2-trifluoroacetic acid (CID 118744918) is N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;2,2,2-trifluoroacetic acid.

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

The canonical SMILES for N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;2,2,2-trifluoroacetic acid is Fc1cccc(CNCC2OCCc3cn(CC4CCOCC4)nc32)c1.O=C(O)C(F)(F)F.

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

The InChIKey is VARYWJMSTVXKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26FN3O2.C2HF3O2/c21-18-3-1-2-16(10-18)11-22-12-19-20-17(6-9-26-19)14-24(23-20)13-15-4-7-25-8-5-15;3-2(4,5)1(6)7/h1-3,10,14-15,19,22H,4-9,11-13H2;(H,6,7).

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

N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;2,2,2-trifluoroacetic acid has a molecular weight of 473.47 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3-fluorophenyl)methyl]-1-[2-(oxan-4-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 118744918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).