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

C20H22F6N4O7 — CID 155849828

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

N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155849828) has the molecular formula C20H22F6N4O7 and a molecular weight of 544.41 g/mol. Its IUPAC name is N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• PubChem CID: 155849828
• Molecular Formula: C20H22F6N4O7
• Molecular Weight: 544.41 g/mol
• Exact Mass: 544.14
• IUPAC Name: N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
• SMILES: COCCn1cc2c(n1)C(CNC(=O)c1ccccn1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
• InChI: InChI=1S/C16H20N4O3.2C2HF3O2/c1-22-9-7-20-11-12-5-8-23-14(15(12)19-20)10-18-16(21)13-4-2-3-6-17-13;2*3-2(4,5)1(6)7/h2-4,6,11,14H,5,7-10H2,1H3,(H,18,21);2*(H,6,7)
• InChIKey: RTDNHNOBWHLGCL-UHFFFAOYSA-N
• XLogP: 2.23
• TPSA: 152.87 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	544.41
LogP ≤ 5	2.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 155849828) is N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

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

The canonical SMILES for N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is COCCn1cc2c(n1)C(CNC(=O)c1ccccn1)OCC2.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.

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

The InChIKey is RTDNHNOBWHLGCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N4O3.2C2HF3O2/c1-22-9-7-20-11-12-5-8-23-14(15(12)19-20)10-18-16(21)13-4-2-3-6-17-13;2*3-2(4,5)1(6)7/h2-4,6,11,14H,5,7-10H2,1H3,(H,18,21);2*(H,6,7).

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

N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 544.41 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[2-(2-methoxyethyl)-5,7-dihydro-4H-pyrano[3,4-c]pyrazol-7-yl]methyl]pyridine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155849828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).