methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate

C20H24F2N4O2 — CID 170939478

About methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate

methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate (PubChem CID 170939478) has the molecular formula C20H24F2N4O2 and a molecular weight of 390.43 g/mol. Its IUPAC name is methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate.

Molecular Properties

• Compound Name: methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate
• PubChem CID: 170939478
• Molecular Formula: C20H24F2N4O2
• Molecular Weight: 390.43 g/mol
• Exact Mass: 390.19
• IUPAC Name: methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate
• SMILES: [C-]#[N+]c1c(N2CC[C@@H]2C)nc(N2CCC(CC(=O)OC)C2)c2c1C(F)(F)CC2
• InChI: InChI=1S/C20H24F2N4O2/c1-12-5-9-26(12)19-17(23-2)16-14(4-7-20(16,21)22)18(24-19)25-8-6-13(11-25)10-15(27)28-3/h12-13H,4-11H2,1,3H3/t12-,13?/m0/s1
• InChIKey: OSLJKYKWXPDCBF-UEWDXFNNSA-N
• XLogP: 3.66
• TPSA: 50.03 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	390.43
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate?

The IUPAC name of methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate (CID 170939478) is methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate.

What is the SMILES notation for methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate?

The canonical SMILES for methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate is [C-]#[N+]c1c(N2CC[C@@H]2C)nc(N2CCC(CC(=O)OC)C2)c2c1C(F)(F)CC2.

What is the InChIKey of methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate?

The InChIKey is OSLJKYKWXPDCBF-UEWDXFNNSA-N. The full InChI is InChI=1S/C20H24F2N4O2/c1-12-5-9-26(12)19-17(23-2)16-14(4-7-20(16,21)22)18(24-19)25-8-6-13(11-25)10-15(27)28-3/h12-13H,4-11H2,1,3H3/t12-,13?/m0/s1.

What are the key properties of methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate?

methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate has a molecular weight of 390.43 g/mol, XLogP of 3.66, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-[5,5-difluoro-4-isocyano-3-[(2S)-2-methylazetidin-1-yl]-6,7-dihydrocyclopenta[c]pyridin-1-yl]pyrrolidin-3-yl]acetate is sourced from PubChem (CID 170939478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).