5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide

C32H24F3N7O2 — CID 163777296

About 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide

5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide (PubChem CID 163777296) has the molecular formula C32H24F3N7O2 and a molecular weight of 595.59 g/mol. Its IUPAC name is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

• Compound Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide
• PubChem CID: 163777296
• Molecular Formula: C32H24F3N7O2
• Molecular Weight: 595.59 g/mol
• Exact Mass: 595.19
• IUPAC Name: 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide
• SMILES: Cc1nc2n(CC(=O)NC3(c4ncccc4-c4ccc(F)c(C(N)=O)c4)CC3c3cc(F)cc(F)c3)c3ccccc3n2n1
• InChI: InChI=1S/C32H24F3N7O2/c1-17-38-31-41(26-6-2-3-7-27(26)42(31)40-17)16-28(43)39-32(15-24(32)19-11-20(33)14-21(34)12-19)29-22(5-4-10-37-29)18-8-9-25(35)23(13-18)30(36)44/h2-14,24H,15-16H2,1H3,(H2,36,44)(H,39,43)
• InChIKey: MLONQNPUUHWJTI-UHFFFAOYSA-N
• XLogP: 4.77
• TPSA: 120.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.59
LogP ≤ 5	4.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide?

The IUPAC name of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide (CID 163777296) is 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide.

What is the SMILES notation for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide?

The canonical SMILES for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide is Cc1nc2n(CC(=O)NC3(c4ncccc4-c4ccc(F)c(C(N)=O)c4)CC3c3cc(F)cc(F)c3)c3ccccc3n2n1.

What is the InChIKey of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide?

The InChIKey is MLONQNPUUHWJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H24F3N7O2/c1-17-38-31-41(26-6-2-3-7-27(26)42(31)40-17)16-28(43)39-32(15-24(32)19-11-20(33)14-21(34)12-19)29-22(5-4-10-37-29)18-8-9-25(35)23(13-18)30(36)44/h2-14,24H,15-16H2,1H3,(H2,36,44)(H,39,43).

What are the key properties of 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide?

5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 595.59 g/mol, XLogP of 4.77, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[2-(3,5-difluorophenyl)-1-[[2-(2-methyl-[1,2,4]triazolo[1,5-a]benzimidazol-4-yl)acetyl]amino]cyclopropyl]-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 163777296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).