5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

C24H27F4N5O4 — CID 11540968

About 5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid

5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 11540968) has the molecular formula C24H27F4N5O4 and a molecular weight of 525.50 g/mol. Its IUPAC name is 5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

• Compound Name: 5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
• PubChem CID: 11540968
• Molecular Formula: C24H27F4N5O4
• Molecular Weight: 525.50 g/mol
• Exact Mass: 525.20
• IUPAC Name: 5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid
• SMILES: CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCC(F)CC3)c2)CC1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C22H26FN5O2.C2HF3O2/c1-26-10-12-27(13-11-26)17-2-4-19(20(14-17)28-8-6-16(23)7-9-28)25-22(29)21-5-3-18(15-24)30-21;3-2(4,5)1(6)7/h2-5,14,16H,6-13H2,1H3,(H,25,29);(H,6,7)
• InChIKey: UUUKVTZIWPSPDX-UHFFFAOYSA-N
• XLogP: 3.73
• TPSA: 113.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.50
LogP ≤ 5	3.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?

The IUPAC name of 5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid (CID 11540968) is 5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid.

What is the SMILES notation for 5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?

The canonical SMILES for 5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is CN1CCN(c2ccc(NC(=O)c3ccc(C#N)o3)c(N3CCC(F)CC3)c2)CC1.O=C(O)C(F)(F)F.

What is the InChIKey of 5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?

The InChIKey is UUUKVTZIWPSPDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN5O2.C2HF3O2/c1-26-10-12-27(13-11-26)17-2-4-19(20(14-17)28-8-6-16(23)7-9-28)25-22(29)21-5-3-18(15-24)30-21;3-2(4,5)1(6)7/h2-5,14,16H,6-13H2,1H3,(H,25,29);(H,6,7).

What are the key properties of 5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid?

5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 525.50 g/mol, XLogP of 3.73, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-cyano-N-[2-(4-fluoropiperidin-1-yl)-4-(4-methylpiperazin-1-yl)phenyl]furan-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 11540968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).