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

C20H21F5N4O3 — CID 87427280

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

2-(2-methylpropanoylamino)-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (PubChem CID 87427280) has the molecular formula C20H21F5N4O3 and a molecular weight of 460.40 g/mol. Its IUPAC name is 2-(2-methylpropanoylamino)-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-(2-methylpropanoylamino)-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
• PubChem CID: 87427280
• Molecular Formula: C20H21F5N4O3
• Molecular Weight: 460.40 g/mol
• Exact Mass: 460.15
• IUPAC Name: 2-(2-methylpropanoylamino)-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
• SMILES: CC(C)C(=O)Nc1cc(C(=O)NC(C)c2ccc(OCC(F)(F)C(F)(F)F)nc2)ccn1
• InChI: InChI=1S/C20H21F5N4O3/c1-11(2)17(30)29-15-8-13(6-7-26-15)18(31)28-12(3)14-4-5-16(27-9-14)32-10-19(21,22)20(23,24)25/h4-9,11-12H,10H2,1-3H3,(H,28,31)(H,26,29,30)
• InChIKey: WZISMZPJUMFCLI-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	460.40
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-(2-methylpropanoylamino)-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (CID 87427280) is 2-(2-methylpropanoylamino)-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.

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

The canonical SMILES for 2-(2-methylpropanoylamino)-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is CC(C)C(=O)Nc1cc(C(=O)NC(C)c2ccc(OCC(F)(F)C(F)(F)F)nc2)ccn1.

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

The InChIKey is WZISMZPJUMFCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F5N4O3/c1-11(2)17(30)29-15-8-13(6-7-26-15)18(31)28-12(3)14-4-5-16(27-9-14)32-10-19(21,22)20(23,24)25/h4-9,11-12H,10H2,1-3H3,(H,28,31)(H,26,29,30).

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

2-(2-methylpropanoylamino)-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide has a molecular weight of 460.40 g/mol, XLogP of 4.14, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2-methylpropanoylamino)-N-[1-[6-(2,2,3,3,3-pentafluoropropoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 87427280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).