2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide

C26H26F5N5O2 — CID 22249252

About 2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide

2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide (PubChem CID 22249252) has the molecular formula C26H26F5N5O2 and a molecular weight of 535.52 g/mol. Its IUPAC name is 2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 22249252
• Molecular Formula: C26H26F5N5O2
• Molecular Weight: 535.52 g/mol
• Exact Mass: 535.20
• IUPAC Name: 2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide
• SMILES: CN1CCC(Oc2cc(CNc3ncccc3C(=O)Nc3ccc(C(F)(F)C(F)(F)F)cc3)ccn2)CC1
• InChI: InChI=1S/C26H26F5N5O2/c1-36-13-9-20(10-14-36)38-22-15-17(8-12-32-22)16-34-23-21(3-2-11-33-23)24(37)35-19-6-4-18(5-7-19)25(27,28)26(29,30)31/h2-8,11-12,15,20H,9-10,13-14,16H2,1H3,(H,33,34)(H,35,37)
• InChIKey: AHKVAESKNOYUMX-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.52
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of 2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide (CID 22249252) is 2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for 2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for 2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide is CN1CCC(Oc2cc(CNc3ncccc3C(=O)Nc3ccc(C(F)(F)C(F)(F)F)cc3)ccn2)CC1.

What is the InChIKey of 2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is AHKVAESKNOYUMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F5N5O2/c1-36-13-9-20(10-14-36)38-22-15-17(8-12-32-22)16-34-23-21(3-2-11-33-23)24(37)35-19-6-4-18(5-7-19)25(27,28)26(29,30)31/h2-8,11-12,15,20H,9-10,13-14,16H2,1H3,(H,33,34)(H,35,37).

What are the key properties of 2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide?

2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 535.52 g/mol, XLogP of 5.47, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(1-methylpiperidin-4-yl)oxy-4-pyridinyl]methylamino]-N-[4-(1,1,2,2,2-pentafluoroethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 22249252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).