2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid

C21H24F2N4O2 — CID 170939472

About 2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid

2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid (PubChem CID 170939472) has the molecular formula C21H24F2N4O2 and a molecular weight of 402.45 g/mol. Its IUPAC name is 2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
• PubChem CID: 170939472
• Molecular Formula: C21H24F2N4O2
• Molecular Weight: 402.45 g/mol
• Exact Mass: 402.19
• IUPAC Name: 2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid
• SMILES: [C-]#[N+]c1c(N2CCC2C)nc(N2CC3CC(C2)C3CC(=O)O)c2c1C(F)(F)CC2
• InChI: InChI=1S/C21H24F2N4O2/c1-11-4-6-27(11)20-18(24-2)17-14(3-5-21(17,22)23)19(25-20)26-9-12-7-13(10-26)15(12)8-16(28)29/h11-13,15H,3-10H2,1H3,(H,28,29)
• InChIKey: SFOSSDBFTOKTAN-UHFFFAOYSA-N
• XLogP: 3.82
• TPSA: 61.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	402.45
LogP ≤ 5	3.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?

The IUPAC name of 2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid (CID 170939472) is 2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid.

What is the SMILES notation for 2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?

The canonical SMILES for 2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid is [C-]#[N+]c1c(N2CCC2C)nc(N2CC3CC(C2)C3CC(=O)O)c2c1C(F)(F)CC2.

What is the InChIKey of 2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?

The InChIKey is SFOSSDBFTOKTAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O2/c1-11-4-6-27(11)20-18(24-2)17-14(3-5-21(17,22)23)19(25-20)26-9-12-7-13(10-26)15(12)8-16(28)29/h11-13,15H,3-10H2,1H3,(H,28,29).

What are the key properties of 2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid?

2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid has a molecular weight of 402.45 g/mol, XLogP of 3.82, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[5,5-difluoro-4-isocyano-3-(2-methylazetidin-1-yl)-6,7-dihydrocyclopenta[c]pyridin-1-yl]-3-azabicyclo[3.1.1]heptan-6-yl]acetic acid is sourced from PubChem (CID 170939472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).