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

C26H27F4N9O3 — CID 146527768

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

1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]-3-fluorobutyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (PubChem CID 146527768) has the molecular formula C26H27F4N9O3 and a molecular weight of 589.55 g/mol. Its IUPAC name is 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]-3-fluorobutyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide.

Molecular Properties

• Compound Name: 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]-3-fluorobutyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
• PubChem CID: 146527768
• Molecular Formula: C26H27F4N9O3
• Molecular Weight: 589.55 g/mol
• Exact Mass: 589.22
• IUPAC Name: 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]-3-fluorobutyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide
• SMILES: Cc1ccnc(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4cc(OC(C)(F)F)ccc4F)nn3)nn2)c1
• InChI: InChI=1S/C26H27F4N9O3/c1-16-5-7-31-19(9-16)12-32-25(41)22-14-38(36-34-22)8-6-18(27)13-39-15-23(35-37-39)33-24(40)11-17-10-20(3-4-21(17)28)42-26(2,29)30/h3-5,7,9-10,14-15,18H,6,8,11-13H2,1-2H3,(H,32,41)(H,33,40)
• InChIKey: MBXGGAIMDPVSEG-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 141.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	589.55
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]-3-fluorobutyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide (CID 146527768) is 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]-3-fluorobutyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide.

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

The canonical SMILES for 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]-3-fluorobutyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is Cc1ccnc(CNC(=O)c2cn(CCC(F)Cn3cc(NC(=O)Cc4cc(OC(C)(F)F)ccc4F)nn3)nn2)c1.

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

The InChIKey is MBXGGAIMDPVSEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27F4N9O3/c1-16-5-7-31-19(9-16)12-32-25(41)22-14-38(36-34-22)8-6-18(27)13-39-15-23(35-37-39)33-24(40)11-17-10-20(3-4-21(17)28)42-26(2,29)30/h3-5,7,9-10,14-15,18H,6,8,11-13H2,1-2H3,(H,32,41)(H,33,40).

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

1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]-3-fluorobutyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide has a molecular weight of 589.55 g/mol, XLogP of 3.24, 13 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[[2-[5-(1,1-difluoroethoxy)-2-fluorophenyl]acetyl]amino]triazol-1-yl]-3-fluorobutyl]-N-[(4-methyl-2-pyridinyl)methyl]triazole-4-carboxamide is sourced from PubChem (CID 146527768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).