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

C26H30F3N3O5 — CID 155866299

IUPACN-[(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
SMILESCc1oc(C(C)(C)C)cc1C(=O)NCC1OCCc2cn(Cc3ccccc3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N3O3.C2HF3O2/c1-16-19(12-21(30-16)24(2,3)4)23(28)25-13-20-22-18(10-11-29-20)15-27(26-22)14-17-8-6-5-7-9-17;3-2(4,5)1(6)7/h5-9,12,15,20H,10-11,13-14H2,1-4H3,(H,25,28);(H,6,7)
InChIKeyBCDSOYDYCPLIIB-UHFFFAOYSA-N
MW521.54 g/mol
LogP4.81
Rot. Bonds5

About 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

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 (PubChem CID 155866299) has the molecular formula C26H30F3N3O5 and a molecular weight of 521.54 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID155866299
Molecular FormulaC26H30F3N3O5
Molecular Weight521.54 g/mol
Exact Mass521.21
IUPAC NameN-[(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
SMILESCc1oc(C(C)(C)C)cc1C(=O)NCC1OCCc2cn(Cc3ccccc3)nc21.O=C(O)C(F)(F)F
InChIInChI=1S/C24H29N3O3.C2HF3O2/c1-16-19(12-21(30-16)24(2,3)4)23(28)25-13-20-22-18(10-11-29-20)15-27(26-22)14-17-8-6-5-7-9-17;3-2(4,5)1(6)7/h5-9,12,15,20H,10-11,13-14H2,1-4H3,(H,25,28);(H,6,7)
InChIKeyBCDSOYDYCPLIIB-UHFFFAOYSA-N
XLogP4.81
TPSA106.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.54
LogP ≤ 54.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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]-2-phenylacetamide;2,2,2-trifluoroacetic acid
CID 155866200
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]-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]-2,3-dimethoxybenzamide;2,2,2-trifluoroacetic acid
CID 155864674
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-(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]-2-(trifluoromethyl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 155866017
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2,5-difluorobenzamide
CID 131682862
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1oc(C(C)(C)C)cc1C(=O)NCC1OCCc2cn(Cc3ccccc3)nc21.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is BCDSOYDYCPLIIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29N3O3.C2HF3O2/c1-16-19(12-21(30-16)24(2,3)4)23(28)25-13-20-22-18(10-11-29-20)15-27(26-22)14-17-8-6-5-7-9-17;3-2(4,5)1(6)7/h5-9,12,15,20H,10-11,13-14H2,1-4H3,(H,25,28);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 521.54 g/mol, XLogP of 4.81, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155866299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).