3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide

C20H21F3N4O3 — CID 174687512

About 3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide

3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (PubChem CID 174687512) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
• PubChem CID: 174687512
• Molecular Formula: C20H21F3N4O3
• Molecular Weight: 422.41 g/mol
• Exact Mass: 422.16
• IUPAC Name: 3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
• SMILES: C=C(C)C(=O)c1nc(C)cc(C(=O)NC(C)c2ccc(OCC(F)(F)F)nc2)c1N
• InChI: InChI=1S/C20H21F3N4O3/c1-10(2)18(28)17-16(24)14(7-11(3)26-17)19(29)27-12(4)13-5-6-15(25-8-13)30-9-20(21,22)23/h5-8,12H,1,9,24H2,2-4H3,(H,27,29)
• InChIKey: JDQUSPKTGFMDEO-UHFFFAOYSA-N
• XLogP: 3.56
• TPSA: 107.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.41
LogP ≤ 5	3.56
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

The IUPAC name of 3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (CID 174687512) is 3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.

What is the SMILES notation for 3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

The canonical SMILES for 3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is C=C(C)C(=O)c1nc(C)cc(C(=O)NC(C)c2ccc(OCC(F)(F)F)nc2)c1N.

What is the InChIKey of 3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

The InChIKey is JDQUSPKTGFMDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21F3N4O3/c1-10(2)18(28)17-16(24)14(7-11(3)26-17)19(29)27-12(4)13-5-6-15(25-8-13)30-9-20(21,22)23/h5-8,12H,1,9,24H2,2-4H3,(H,27,29).

What are the key properties of 3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide has a molecular weight of 422.41 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-6-methyl-2-(2-methylprop-2-enoyl)-N-[1-[6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 174687512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).