5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

C25H28F3N5O3 — CID 166487375

About 5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide

5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (PubChem CID 166487375) has the molecular formula C25H28F3N5O3 and a molecular weight of 503.53 g/mol. Its IUPAC name is 5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

Molecular Properties

• Compound Name: 5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
• PubChem CID: 166487375
• Molecular Formula: C25H28F3N5O3
• Molecular Weight: 503.53 g/mol
• Exact Mass: 503.21
• IUPAC Name: 5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide
• SMILES: CCCCCCCNc1ncc(COc2ccc(-c3cc(C(N)=O)c(=O)[nH]c3C(F)(F)F)cc2)cn1
• InChI: InChI=1S/C25H28F3N5O3/c1-2-3-4-5-6-11-30-24-31-13-16(14-32-24)15-36-18-9-7-17(8-10-18)19-12-20(22(29)34)23(35)33-21(19)25(26,27)28/h7-10,12-14H,2-6,11,15H2,1H3,(H2,29,34)(H,33,35)(H,30,31,32)
• InChIKey: NARKIBIJZMOGSL-UHFFFAOYSA-N
• XLogP: 4.91
• TPSA: 122.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.53
LogP ≤ 5	4.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The IUPAC name of 5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide (CID 166487375) is 5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide.

What is the SMILES notation for 5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The canonical SMILES for 5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is CCCCCCCNc1ncc(COc2ccc(-c3cc(C(N)=O)c(=O)[nH]c3C(F)(F)F)cc2)cn1.

What is the InChIKey of 5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

The InChIKey is NARKIBIJZMOGSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28F3N5O3/c1-2-3-4-5-6-11-30-24-31-13-16(14-32-24)15-36-18-9-7-17(8-10-18)19-12-20(22(29)34)23(35)33-21(19)25(26,27)28/h7-10,12-14H,2-6,11,15H2,1H3,(H2,29,34)(H,33,35)(H,30,31,32).

What are the key properties of 5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide?

5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide has a molecular weight of 503.53 g/mol, XLogP of 4.91, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[2-(heptylamino)pyrimidin-5-yl]methoxy]phenyl]-2-oxo-6-(trifluoromethyl)-1H-pyridine-3-carboxamide is sourced from PubChem (CID 166487375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).