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

C22H25F7N4O6 — CID 155841022

IUPAC2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)Cn1cc2c(n1)C(CNCc1ccc(F)cc1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN4O2.2C2HF3O2/c1-22(2)17(24)12-23-11-14-7-8-25-16(18(14)21-23)10-20-9-13-3-5-15(19)6-4-13;2*3-2(4,5)1(6)7/h3-6,11,16,20H,7-10,12H2,1-2H3;2*(H,6,7)
InChIKeyBJOHCYJPLHCURO-UHFFFAOYSA-N
MW574.45 g/mol
LogP2.78
Rot. Bonds6

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

2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155841022) has the molecular formula C22H25F7N4O6 and a molecular weight of 574.45 g/mol. Its IUPAC name is 2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID155841022
Molecular FormulaC22H25F7N4O6
Molecular Weight574.45 g/mol
Exact Mass574.17
IUPAC Name2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
SMILESCN(C)C(=O)Cn1cc2c(n1)C(CNCc1ccc(F)cc1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C18H23FN4O2.2C2HF3O2/c1-22(2)17(24)12-23-11-14-7-8-25-16(18(14)21-23)10-20-9-13-3-5-15(19)6-4-13;2*3-2(4,5)1(6)7/h3-6,11,16,20H,7-10,12H2,1-2H3;2*(H,6,7)
InChIKeyBJOHCYJPLHCURO-UHFFFAOYSA-N
XLogP2.78
TPSA133.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.45
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) (CID 155841022) is 2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is CN(C)C(=O)Cn1cc2c(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 2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BJOHCYJPLHCURO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23FN4O2.2C2HF3O2/c1-22(2)17(24)12-23-11-14-7-8-25-16(18(14)21-23)10-20-9-13-3-5-15(19)6-4-13;2*3-2(4,5)1(6)7/h3-6,11,16,20H,7-10,12H2,1-2H3;2*(H,6,7).
What are the key properties of 2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)?
2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 574.45 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-[[(4-fluorophenyl)methylamino]methyl]-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-2-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155841022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).