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

C21H24F7N3O6 — CID 118746329

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

N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (PubChem CID 118746329) has the molecular formula C21H24F7N3O6 and a molecular weight of 547.42 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 118746329
• Molecular Formula: C21H24F7N3O6
• Molecular Weight: 547.42 g/mol
• Exact Mass: 547.16
• IUPAC Name: N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCn1cc2c(n1)C(CNCc1ccc(F)cc1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C17H22FN3O2.2C2HF3O2/c1-22-9-7-21-12-14-6-8-23-16(17(14)20-21)11-19-10-13-2-4-15(18)5-3-13;2*3-2(4,5)1(6)7/h2-5,12,16,19H,6-11H2,1H3;2*(H,6,7)
• InChIKey: ZJFVENLGSRKHEA-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 122.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.42
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid) (CID 118746329) is N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is COCCn1cc2c(n1)C(CNCc1ccc(F)cc1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is ZJFVENLGSRKHEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22FN3O2.2C2HF3O2/c1-22-9-7-21-12-14-6-8-23-16(17(14)20-21)11-19-10-13-2-4-15(18)5-3-13;2*3-2(4,5)1(6)7/h2-5,12,16,19H,6-11H2,1H3;2*(H,6,7).

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

N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 547.42 g/mol, XLogP of 3.34, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-fluorophenyl)methyl]-1-[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methanamine;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 118746329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).