(2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

C23H27FN8O2S — CID 156907830

About (2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide

(2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (PubChem CID 156907830) has the molecular formula C23H27FN8O2S and a molecular weight of 498.59 g/mol. Its IUPAC name is (2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

Molecular Properties

• Compound Name: (2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
• PubChem CID: 156907830
• Molecular Formula: C23H27FN8O2S
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.20
• IUPAC Name: (2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide
• SMILES: CCO[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(N2CC(F)C2)c1
• InChI: InChI=1S/C23H27FN8O2S/c1-2-34-20(15-5-3-6-18(11-15)32-12-16(24)13-32)21(33)27-23-30-29-22(35-23)26-17-8-10-31(14-17)19-7-4-9-25-28-19/h3-7,9,11,16-17,20H,2,8,10,12-14H2,1H3,(H,26,29)(H,27,30,33)/t17-,20-/m1/s1
• InChIKey: DBVUFYPJNUMYSJ-YLJYHZDGSA-N
• XLogP: 2.89
• TPSA: 108.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

The IUPAC name of (2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide (CID 156907830) is (2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide.

What is the SMILES notation for (2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

The canonical SMILES for (2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is CCO[C@@H](C(=O)Nc1nnc(N[C@@H]2CCN(c3cccnn3)C2)s1)c1cccc(N2CC(F)C2)c1.

What is the InChIKey of (2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

The InChIKey is DBVUFYPJNUMYSJ-YLJYHZDGSA-N. The full InChI is InChI=1S/C23H27FN8O2S/c1-2-34-20(15-5-3-6-18(11-15)32-12-16(24)13-32)21(33)27-23-30-29-22(35-23)26-17-8-10-31(14-17)19-7-4-9-25-28-19/h3-7,9,11,16-17,20H,2,8,10,12-14H2,1H3,(H,26,29)(H,27,30,33)/t17-,20-/m1/s1.

What are the key properties of (2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide?

(2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide has a molecular weight of 498.59 g/mol, XLogP of 2.89, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-ethoxy-2-[3-(3-fluoroazetidin-1-yl)phenyl]-N-[5-[[(3R)-1-pyridazin-3-ylpyrrolidin-3-yl]amino]-1,3,4-thiadiazol-2-yl]acetamide is sourced from PubChem (CID 156907830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).