(2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid

C22H26F3N3O5 — CID 155875322

IUPAC(2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1OCC[C@@H]1C(=O)NCC1OCCc2cn(Cc3ccccc3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O3.C2HF3O2/c1-14-17(8-10-25-14)20(24)21-11-18-19-16(7-9-26-18)13-23(22-19)12-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,13-14,17-18H,7-12H2,1H3,(H,21,24);(H,6,7)/t14-,17-,18?;/m0./s1
InChIKeyPEYKXIJSWVRBNW-DLAMFZBISA-N
MW469.46 g/mol
LogP2.72
Rot. Bonds5

About (2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid

(2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155875322) has the molecular formula C22H26F3N3O5 and a molecular weight of 469.46 g/mol. Its IUPAC name is (2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155875322
Molecular FormulaC22H26F3N3O5
Molecular Weight469.46 g/mol
Exact Mass469.18
IUPAC Name(2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid
SMILESC[C@@H]1OCC[C@@H]1C(=O)NCC1OCCc2cn(Cc3ccccc3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C20H25N3O3.C2HF3O2/c1-14-17(8-10-25-14)20(24)21-11-18-19-16(7-9-26-18)13-23(22-19)12-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,13-14,17-18H,7-12H2,1H3,(H,21,24);(H,6,7)/t14-,17-,18?;/m0./s1
InChIKeyPEYKXIJSWVRBNW-DLAMFZBISA-N
XLogP2.72
TPSA102.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.46
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-phenylacetamide;2,2,2-trifluoroacetic acid
CID 155866200
2-acetamido-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]acetamide;2,2,2-trifluoroacetic acid
CID 155866234
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-methylcyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155866254
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-1-fluorocyclopropane-1-carboxamide;2,2,2-trifluoroacetic acid
CID 155865008
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methylpyrazole-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155866159
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]morpholine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155867834
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-(2-fluorophenyl)acetamide;2,2,2-trifluoroacetic acid
CID 155866201
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]oxane-4-carboxamide
CID 131681343
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3-(4-methylpiperazin-1-yl)propanamide;bis(2,2,2-trifluoroacetic acid)
CID 155865938
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,5-dichlorobenzamide;2,2,2-trifluoroacetic acid
CID 155866189
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4,6-dimethylpyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155866207
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-5-tert-butyl-2-methylfuran-3-carboxamide;2,2,2-trifluoroacetic acid
CID 155866299

Frequently Asked Questions

What is the IUPAC name of (2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid (CID 155875322) is (2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid is C[C@@H]1OCC[C@@H]1C(=O)NCC1OCCc2cn(Cc3ccccc3)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PEYKXIJSWVRBNW-DLAMFZBISA-N. The full InChI is InChI=1S/C20H25N3O3.C2HF3O2/c1-14-17(8-10-25-14)20(24)21-11-18-19-16(7-9-26-18)13-23(22-19)12-15-5-3-2-4-6-15;3-2(4,5)1(6)7/h2-6,13-14,17-18H,7-12H2,1H3,(H,21,24);(H,6,7)/t14-,17-,18?;/m0./s1.
What are the key properties of (2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid?
(2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 469.46 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-methyloxolane-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155875322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).