6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine

C30H41F5N4O3 — CID 158760826

About 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine

6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine (PubChem CID 158760826) has the molecular formula C30H41F5N4O3 and a molecular weight of 600.67 g/mol. Its IUPAC name is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine.

Molecular Properties

• Compound Name: 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine
• PubChem CID: 158760826
• Molecular Formula: C30H41F5N4O3
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.31
• IUPAC Name: 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine
• SMILES: CCCCCCCCCCNC(c1ccccn1)C(F)(F)F.O=C(O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1
• InChI: InChI=1S/C17H27F3N2.C13H14F2N2O3/c1-2-3-4-5-6-7-8-10-14-22-16(17(18,19)20)15-12-9-11-13-21-15;14-13(15)6-17(7-13)10-4-3-9(12(18)19)16-11(10)20-5-8-1-2-8/h9,11-13,16,22H,2-8,10,14H2,1H3;3-4,8H,1-2,5-7H2,(H,18,19)
• InChIKey: IOQKDDNTOISIJJ-UHFFFAOYSA-N
• XLogP: 7.44
• TPSA: 87.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	7.44
H-Bond Donors ≤ 5	2
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 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine?

The IUPAC name of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine (CID 158760826) is 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine.

What is the SMILES notation for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine?

The canonical SMILES for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine is CCCCCCCCCCNC(c1ccccn1)C(F)(F)F.O=C(O)c1ccc(N2CC(F)(F)C2)c(OCC2CC2)n1.

What is the InChIKey of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine?

The InChIKey is IOQKDDNTOISIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27F3N2.C13H14F2N2O3/c1-2-3-4-5-6-7-8-10-14-22-16(17(18,19)20)15-12-9-11-13-21-15;14-13(15)6-17(7-13)10-4-3-9(12(18)19)16-11(10)20-5-8-1-2-8/h9,11-13,16,22H,2-8,10,14H2,1H3;3-4,8H,1-2,5-7H2,(H,18,19).

What are the key properties of 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine?

6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine has a molecular weight of 600.67 g/mol, XLogP of 7.44, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(cyclopropylmethoxy)-5-(3,3-difluoroazetidin-1-yl)pyridine-2-carboxylic acid;N-(2,2,2-trifluoro-1-pyridin-2-ylethyl)decan-1-amine is sourced from PubChem (CID 158760826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).