N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

C27H28F5N5O2 — CID 87959098

About N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide

N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (PubChem CID 87959098) has the molecular formula C27H28F5N5O2 and a molecular weight of 549.54 g/mol. Its IUPAC name is N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
• PubChem CID: 87959098
• Molecular Formula: C27H28F5N5O2
• Molecular Weight: 549.54 g/mol
• Exact Mass: 549.22
• IUPAC Name: N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide
• SMILES: CN1CCCCC1COc1cc(NC(=O)c2cccnc2NCc2ccncc2)ccc1C(F)(F)C(F)(F)F
• InChI: InChI=1S/C27H28F5N5O2/c1-37-14-3-2-5-20(37)17-39-23-15-19(7-8-22(23)26(28,29)27(30,31)32)36-25(38)21-6-4-11-34-24(21)35-16-18-9-12-33-13-10-18/h4,6-13,15,20H,2-3,5,14,16-17H2,1H3,(H,34,35)(H,36,38)
• InChIKey: XQZNMYZYCUWYCJ-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 79.38 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.54
LogP ≤ 5	5.86
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 N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?

The IUPAC name of N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide (CID 87959098) is N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide.

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

The canonical SMILES for N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is CN1CCCCC1COc1cc(NC(=O)c2cccnc2NCc2ccncc2)ccc1C(F)(F)C(F)(F)F.

What is the InChIKey of N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide?

The InChIKey is XQZNMYZYCUWYCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5N5O2/c1-37-14-3-2-5-20(37)17-39-23-15-19(7-8-22(23)26(28,29)27(30,31)32)36-25(38)21-6-4-11-34-24(21)35-16-18-9-12-33-13-10-18/h4,6-13,15,20H,2-3,5,14,16-17H2,1H3,(H,34,35)(H,36,38).

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

N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide has a molecular weight of 549.54 g/mol, XLogP of 5.86, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(1-methylpiperidin-2-yl)methoxy]-4-(1,1,2,2,2-pentafluoroethyl)phenyl]-2-(pyridin-4-ylmethylamino)pyridine-3-carboxamide is sourced from PubChem (CID 87959098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).