N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide

C26H22F4N6O3 — CID 134328056

About N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide

N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide (PubChem CID 134328056) has the molecular formula C26H22F4N6O3 and a molecular weight of 542.49 g/mol. Its IUPAC name is N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide.

Molecular Properties

• Compound Name: N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide
• PubChem CID: 134328056
• Molecular Formula: C26H22F4N6O3
• Molecular Weight: 542.49 g/mol
• Exact Mass: 542.17
• IUPAC Name: N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide
• SMILES: COc1cccc(F)c1-c1cc2c(NC(=O)c3ccc(N4CCN(CC(F)(F)F)C(=O)C4)cc3)n[nH]c2cn1
• InChI: InChI=1S/C26H22F4N6O3/c1-39-21-4-2-3-18(27)23(21)19-11-17-20(12-31-19)33-34-24(17)32-25(38)15-5-7-16(8-6-15)35-9-10-36(22(37)13-35)14-26(28,29)30/h2-8,11-12H,9-10,13-14H2,1H3,(H2,32,33,34,38)
• InChIKey: OVXCTYKRGRLBRA-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 103.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.49
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide?

The IUPAC name of N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide (CID 134328056) is N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide.

What is the SMILES notation for N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide?

The canonical SMILES for N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide is COc1cccc(F)c1-c1cc2c(NC(=O)c3ccc(N4CCN(CC(F)(F)F)C(=O)C4)cc3)n[nH]c2cn1.

What is the InChIKey of N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide?

The InChIKey is OVXCTYKRGRLBRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F4N6O3/c1-39-21-4-2-3-18(27)23(21)19-11-17-20(12-31-19)33-34-24(17)32-25(38)15-5-7-16(8-6-15)35-9-10-36(22(37)13-35)14-26(28,29)30/h2-8,11-12H,9-10,13-14H2,1H3,(H2,32,33,34,38).

What are the key properties of N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide?

N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide has a molecular weight of 542.49 g/mol, XLogP of 4.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-(2-fluoro-6-methoxyphenyl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-4-[3-oxo-4-(2,2,2-trifluoroethyl)piperazin-1-yl]benzamide is sourced from PubChem (CID 134328056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).