N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

C25H32F2N4O3 — CID 162566237

About N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide

N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (PubChem CID 162566237) has the molecular formula C25H32F2N4O3 and a molecular weight of 474.55 g/mol. Its IUPAC name is N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
• PubChem CID: 162566237
• Molecular Formula: C25H32F2N4O3
• Molecular Weight: 474.55 g/mol
• Exact Mass: 474.24
• IUPAC Name: N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide
• SMILES: C=C(C)C(C)(COc1ccc(C(C)NC(=O)c2ccnc(NC(=O)C(C)C)c2)cn1)C(C)(F)F
• InChI: InChI=1S/C25H32F2N4O3/c1-15(2)22(32)31-20-12-18(10-11-28-20)23(33)30-17(5)19-8-9-21(29-13-19)34-14-24(6,16(3)4)25(7,26)27/h8-13,15,17H,3,14H2,1-2,4-7H3,(H,30,33)(H,28,31,32)
• InChIKey: LIJZTDNSVSRJTG-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.55
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?

The IUPAC name of N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide (CID 162566237) is N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide.

What is the SMILES notation for N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?

The canonical SMILES for N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is C=C(C)C(C)(COc1ccc(C(C)NC(=O)c2ccnc(NC(=O)C(C)C)c2)cn1)C(C)(F)F.

What is the InChIKey of N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?

The InChIKey is LIJZTDNSVSRJTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32F2N4O3/c1-15(2)22(32)31-20-12-18(10-11-28-20)23(33)30-17(5)19-8-9-21(29-13-19)34-14-24(6,16(3)4)25(7,26)27/h8-13,15,17H,3,14H2,1-2,4-7H3,(H,30,33)(H,28,31,32).

What are the key properties of N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide?

N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide has a molecular weight of 474.55 g/mol, XLogP of 5.18, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-[2-(1,1-difluoroethyl)-2,3-dimethylbut-3-enoxy]-3-pyridinyl]ethyl]-2-(2-methylpropanoylamino)pyridine-4-carboxamide is sourced from PubChem (CID 162566237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).