N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C₂₂H₂₀F₆N₄O₆S — CID 155837268

About N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155837268) has the molecular formula C₂₂H₂₀F₆N₄O₆S and a molecular weight of 582.48 g/mol. Its IUPAC name is N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155837268
• Molecular Formula: C₂₂H₂₀F₆N₄O₆S
• Molecular Weight: 582.48 g/mol
• Exact Mass: 582.10
• IUPAC Name: N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: O=C(NCC1OCCc2cn(Cc3ccccn3)nc21)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C18H18N4O2S.2C2HF3O2/c23-18(16-5-3-9-25-16)20-10-15-17-13(6-8-24-15)11-22(21-17)12-14-4-1-2-7-19-14;2*3-2(4,5)1(6)7/h1-5,7,9,11,15H,6,8,10,12H2,(H,20,23);2*(H,6,7)
• InChIKey: LTDKZTYXZGAOHK-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 143.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	582.48
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The IUPAC name of N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155837268) is N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is O=C(NCC1OCCc2cn(Cc3ccccn3)nc21)c1cccs1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

What is the InChIKey of N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

The InChIKey is LTDKZTYXZGAOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O2S.2C2HF3O2/c23-18(16-5-3-9-25-16)20-10-15-17-13(6-8-24-15)11-22(21-17)12-14-4-1-2-7-19-14;2*3-2(4,5)1(6)7/h1-5,7,9,11,15H,6,8,10,12H2,(H,20,23);2*(H,6,7).

What are the key properties of N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?

N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 582.48 g/mol, XLogP of 3.70, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(pyridin-2-ylmethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]thiophene-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155837268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155837268 — identifiers, structure, computed properties (public domain)

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