3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate

C22H30F3N3O4 — CID 150028494

About 3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate

3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate (PubChem CID 150028494) has the molecular formula C22H30F3N3O4 and a molecular weight of 457.49 g/mol. Its IUPAC name is 3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate.

Molecular Properties

• Compound Name: 3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate
• PubChem CID: 150028494
• Molecular Formula: C22H30F3N3O4
• Molecular Weight: 457.49 g/mol
• Exact Mass: 457.22
• IUPAC Name: 3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate
• SMILES: CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)OCCCF
• InChI: InChI=1S/C22H30F3N3O4/c1-3-21(4-2,20(30)31-11-5-10-23)27-18(29)16-8-9-17(28-13-22(24,25)14-28)19(26-16)32-12-15-6-7-15/h8-9,15H,3-7,10-14H2,1-2H3,(H,27,29)
• InChIKey: DGTCCHVGOZVFAY-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 80.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	457.49
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?

The IUPAC name of 3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate (CID 150028494) is 3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate.

What is the SMILES notation for 3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?

The canonical SMILES for 3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate is CCC(CC)(NC(=O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1)C(=O)OCCCF.

What is the InChIKey of 3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?

The InChIKey is DGTCCHVGOZVFAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30F3N3O4/c1-3-21(4-2,20(30)31-11-5-10-23)27-18(29)16-8-9-17(28-13-22(24,25)14-28)19(26-16)32-12-15-6-7-15/h8-9,15H,3-7,10-14H2,1-2H3,(H,27,29).

What are the key properties of 3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate?

3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate has a molecular weight of 457.49 g/mol, XLogP of 3.52, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-fluoropropyl 2-[[6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carbonyl]amino]-2-ethylbutanoate is sourced from PubChem (CID 150028494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).