N-[1-[6-(2,2-difluoroethoxy)-5-methoxy-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-2-oxobutyl)pyridine-4-carboxamide

C22H27F2N3O4 — CID 159797383

About N-[1-[6-(2,2-difluoroethoxy)-5-methoxy-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-2-oxobutyl)pyridine-4-carboxamide

N-[1-[6-(2,2-difluoroethoxy)-5-methoxy-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-2-oxobutyl)pyridine-4-carboxamide (PubChem CID 159797383) has the molecular formula C22H27F2N3O4 and a molecular weight of 435.47 g/mol. Its IUPAC name is N-[1-[6-(2,2-difluoroethoxy)-5-methoxy-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-2-oxobutyl)pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[1-[6-(2,2-difluoroethoxy)-5-methoxy-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-2-oxobutyl)pyridine-4-carboxamide
• PubChem CID: 159797383
• Molecular Formula: C22H27F2N3O4
• Molecular Weight: 435.47 g/mol
• Exact Mass: 435.20
• IUPAC Name: N-[1-[6-(2,2-difluoroethoxy)-5-methoxy-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-2-oxobutyl)pyridine-4-carboxamide
• SMILES: COc1cc(C(C)NC(=O)c2cc(C)nc(CC(=O)C(C)C)c2)cnc1OCC(F)F
• InChI: InChI=1S/C22H27F2N3O4/c1-12(2)18(28)9-17-7-15(6-13(3)26-17)21(29)27-14(4)16-8-19(30-5)22(25-10-16)31-11-20(23)24/h6-8,10,12,14,20H,9,11H2,1-5H3,(H,27,29)
• InChIKey: NJIPCCZJEUFKHF-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 90.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.47
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-[1-[6-(2,2-difluoroethoxy)-5-methoxy-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-2-oxobutyl)pyridine-4-carboxamide (CID 159797383) is N-[1-[6-(2,2-difluoroethoxy)-5-methoxy-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-2-oxobutyl)pyridine-4-carboxamide.

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

The canonical SMILES for N-[1-[6-(2,2-difluoroethoxy)-5-methoxy-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-2-oxobutyl)pyridine-4-carboxamide is COc1cc(C(C)NC(=O)c2cc(C)nc(CC(=O)C(C)C)c2)cnc1OCC(F)F.

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

The InChIKey is NJIPCCZJEUFKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27F2N3O4/c1-12(2)18(28)9-17-7-15(6-13(3)26-17)21(29)27-14(4)16-8-19(30-5)22(25-10-16)31-11-20(23)24/h6-8,10,12,14,20H,9,11H2,1-5H3,(H,27,29).

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

N-[1-[6-(2,2-difluoroethoxy)-5-methoxy-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-2-oxobutyl)pyridine-4-carboxamide has a molecular weight of 435.47 g/mol, XLogP of 3.70, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[6-(2,2-difluoroethoxy)-5-methoxy-3-pyridinyl]ethyl]-2-methyl-6-(3-methyl-2-oxobutyl)pyridine-4-carboxamide is sourced from PubChem (CID 159797383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).