N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide

C23H26F5N9O3 — CID 158228719

About N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide

N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (PubChem CID 158228719) has the molecular formula C23H26F5N9O3 and a molecular weight of 571.51 g/mol. Its IUPAC name is N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• PubChem CID: 158228719
• Molecular Formula: C23H26F5N9O3
• Molecular Weight: 571.51 g/mol
• Exact Mass: 571.21
• IUPAC Name: N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide
• SMILES: CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)CN4CC(F)C4)nn3)nn2)c1
• InChI: InChI=1S/C23H26F5N9O3/c1-23(27,28)40-17-2-3-18(26)14(6-17)7-29-22(39)19-11-36(33-31-19)5-4-15(24)10-37-12-20(32-34-37)30-21(38)13-35-8-16(25)9-35/h2-3,6,11-12,15-16H,4-5,7-10,13H2,1H3,(H,29,39)(H,30,38)
• InChIKey: ORFXJCAGDFJOMH-UHFFFAOYSA-N
• XLogP: 1.95
• TPSA: 132.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.51
LogP ≤ 5	1.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The IUPAC name of N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide (CID 158228719) is N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide.

What is the SMILES notation for N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The canonical SMILES for N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is CC(F)(F)Oc1ccc(F)c(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)CN4CC(F)C4)nn3)nn2)c1.

What is the InChIKey of N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

The InChIKey is ORFXJCAGDFJOMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26F5N9O3/c1-23(27,28)40-17-2-3-18(26)14(6-17)7-29-22(39)19-11-36(33-31-19)5-4-15(24)10-37-12-20(32-34-37)30-21(38)13-35-8-16(25)9-35/h2-3,6,11-12,15-16H,4-5,7-10,13H2,1H3,(H,29,39)(H,30,38).

What are the key properties of N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide?

N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide has a molecular weight of 571.51 g/mol, XLogP of 1.95, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[5-(1,1-difluoroethoxy)-2-fluorophenyl]methyl]-1-[3-fluoro-4-[4-[[2-(3-fluoroazetidin-1-yl)acetyl]amino]triazol-1-yl]butyl]triazole-4-carboxamide is sourced from PubChem (CID 158228719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).