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

C23H20F6N4O4 — CID 155866017

IUPACN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1OCCc2cn(Cc3ccccc3)nc21)c1ccnc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19F3N4O2.C2HF3O2/c22-21(23,24)18-10-15(6-8-25-18)20(29)26-11-17-19-16(7-9-30-17)13-28(27-19)12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-6,8,10,13,17H,7,9,11-12H2,(H,26,29);(H,6,7)
InChIKeyLPLPTHWUCWVBRF-UHFFFAOYSA-N
MW530.43 g/mol
LogP4.02
Rot. Bonds5

About 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

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 (PubChem CID 155866017) has the molecular formula C23H20F6N4O4 and a molecular weight of 530.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155866017
Molecular FormulaC23H20F6N4O4
Molecular Weight530.43 g/mol
Exact Mass530.14
IUPAC NameN-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-2-(trifluoromethyl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(NCC1OCCc2cn(Cc3ccccc3)nc21)c1ccnc(C(F)(F)F)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C21H19F3N4O2.C2HF3O2/c22-21(23,24)18-10-15(6-8-25-18)20(29)26-11-17-19-16(7-9-30-17)13-28(27-19)12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-6,8,10,13,17H,7,9,11-12H2,(H,26,29);(H,6,7)
InChIKeyLPLPTHWUCWVBRF-UHFFFAOYSA-N
XLogP4.02
TPSA106.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500530.43
LogP ≤ 54.02
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
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]-2,5-dichlorobenzamide;2,2,2-trifluoroacetic acid
CID 155866189
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-4-propoxybenzamide;2,2,2-trifluoroacetic acid
CID 155866109
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]-3-methoxy-4-methylbenzamide
CID 131682787
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]-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
N-[(2-benzyl-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl)methyl]-3,4-difluorobenzamide;formic acid
CID 155868478
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
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCC1OCCc2cn(Cc3ccccc3)nc21)c1ccnc(C(F)(F)F)c1.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]-2-(trifluoromethyl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is LPLPTHWUCWVBRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F3N4O2.C2HF3O2/c22-21(23,24)18-10-15(6-8-25-18)20(29)26-11-17-19-16(7-9-30-17)13-28(27-19)12-14-4-2-1-3-5-14;3-2(4,5)1(6)7/h1-6,8,10,13,17H,7,9,11-12H2,(H,26,29);(H,6,7).
What are the key properties of 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?
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 has a molecular weight of 530.43 g/mol, XLogP of 4.02, 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]-2-(trifluoromethyl)pyridine-4-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155866017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).