2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide

C28H29F3N6O2 — CID 59612344

About 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide

2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide (PubChem CID 59612344) has the molecular formula C28H29F3N6O2 and a molecular weight of 538.57 g/mol. Its IUPAC name is 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide.

Molecular Properties

• Compound Name: 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
• PubChem CID: 59612344
• Molecular Formula: C28H29F3N6O2
• Molecular Weight: 538.57 g/mol
• Exact Mass: 538.23
• IUPAC Name: 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide
• SMILES: CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5cc(F)ccc5OCC(F)F)cccn4n3)cc2CC1
• InChI: InChI=1S/C28H29F3N6O2/c1-35(2)26(38)16-36-12-9-18-5-7-21(14-19(18)10-13-36)32-28-33-27-22(4-3-11-37(27)34-28)23-15-20(29)6-8-24(23)39-17-25(30)31/h3-8,11,14-15,25H,9-10,12-13,16-17H2,1-2H3,(H,32,34)
• InChIKey: URVSLNBYVORMOC-UHFFFAOYSA-N
• XLogP: 4.41
• TPSA: 75.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.57
LogP ≤ 5	4.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?

The IUPAC name of 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide (CID 59612344) is 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide.

What is the SMILES notation for 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?

The canonical SMILES for 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)CN1CCc2ccc(Nc3nc4c(-c5cc(F)ccc5OCC(F)F)cccn4n3)cc2CC1.

What is the InChIKey of 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?

The InChIKey is URVSLNBYVORMOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F3N6O2/c1-35(2)26(38)16-36-12-9-18-5-7-21(14-19(18)10-13-36)32-28-33-27-22(4-3-11-37(27)34-28)23-15-20(29)6-8-24(23)39-17-25(30)31/h3-8,11,14-15,25H,9-10,12-13,16-17H2,1-2H3,(H,32,34).

What are the key properties of 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide?

2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide has a molecular weight of 538.57 g/mol, XLogP of 4.41, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[[8-[2-(2,2-difluoroethoxy)-5-fluorophenyl]-[1,2,4]triazolo[1,5-a]pyridin-2-yl]amino]-1,2,4,5-tetrahydro-3-benzazepin-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 59612344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).