[2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate

C23H20F2N6O3S — CID 174219574

About [2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate

[2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (PubChem CID 174219574) has the molecular formula C23H20F2N6O3S and a molecular weight of 498.52 g/mol. Its IUPAC name is [2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate.

Molecular Properties

• Compound Name: [2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
• PubChem CID: 174219574
• Molecular Formula: C23H20F2N6O3S
• Molecular Weight: 498.52 g/mol
• Exact Mass: 498.13
• IUPAC Name: [2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate
• SMILES: C#Cc1nc(NC(=O)NC(COC(N)=O)c2ccc(-c3cccnc3N3CC(F)(F)C3)cc2)cs1
• InChI: InChI=1S/C23H20F2N6O3S/c1-2-19-29-18(11-35-19)30-22(33)28-17(10-34-21(26)32)15-7-5-14(6-8-15)16-4-3-9-27-20(16)31-12-23(24,25)13-31/h1,3-9,11,17H,10,12-13H2,(H2,26,32)(H2,28,30,33)
• InChIKey: YHONNYMRDMGJAF-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 122.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.52
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?

The IUPAC name of [2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate (CID 174219574) is [2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate.

What is the SMILES notation for [2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?

The canonical SMILES for [2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate is C#Cc1nc(NC(=O)NC(COC(N)=O)c2ccc(-c3cccnc3N3CC(F)(F)C3)cc2)cs1.

What is the InChIKey of [2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?

The InChIKey is YHONNYMRDMGJAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N6O3S/c1-2-19-29-18(11-35-19)30-22(33)28-17(10-34-21(26)32)15-7-5-14(6-8-15)16-4-3-9-27-20(16)31-12-23(24,25)13-31/h1,3-9,11,17H,10,12-13H2,(H2,26,32)(H2,28,30,33).

What are the key properties of [2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate?

[2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate has a molecular weight of 498.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-(3,3-difluoroazetidin-1-yl)-3-pyridinyl]phenyl]-2-[(2-ethynyl-1,3-thiazol-4-yl)carbamoylamino]ethyl] carbamate is sourced from PubChem (CID 174219574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).