2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide

C17H17ClF3N3O3 — CID 87427459

About 2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide

2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (PubChem CID 87427459) has the molecular formula C17H17ClF3N3O3 and a molecular weight of 403.79 g/mol. Its IUPAC name is 2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: 2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
• PubChem CID: 87427459
• Molecular Formula: C17H17ClF3N3O3
• Molecular Weight: 403.79 g/mol
• Exact Mass: 403.09
• IUPAC Name: 2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide
• SMILES: Cc1cc(C(C)NC(=O)c2cc(Cl)nc(CO)c2)cnc1OCC(F)(F)F
• InChI: InChI=1S/C17H17ClF3N3O3/c1-9-3-12(6-22-16(9)27-8-17(19,20)21)10(2)23-15(26)11-4-13(7-25)24-14(18)5-11/h3-6,10,25H,7-8H2,1-2H3,(H,23,26)
• InChIKey: UDMHIYGATXBQOX-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 84.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	403.79
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

The IUPAC name of 2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide (CID 87427459) is 2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide.

What is the SMILES notation for 2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

The canonical SMILES for 2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is Cc1cc(C(C)NC(=O)c2cc(Cl)nc(CO)c2)cnc1OCC(F)(F)F.

What is the InChIKey of 2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

The InChIKey is UDMHIYGATXBQOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O3/c1-9-3-12(6-22-16(9)27-8-17(19,20)21)10(2)23-15(26)11-4-13(7-25)24-14(18)5-11/h3-6,10,25H,7-8H2,1-2H3,(H,23,26).

What are the key properties of 2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide?

2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide has a molecular weight of 403.79 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-6-(hydroxymethyl)-N-[1-[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]ethyl]pyridine-4-carboxamide is sourced from PubChem (CID 87427459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).