2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide

C39H41ClF3N7O3 — CID 176924018

About 2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide

2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 176924018) has the molecular formula C39H41ClF3N7O3 and a molecular weight of 748.25 g/mol. Its IUPAC name is 2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 176924018
• Molecular Formula: C39H41ClF3N7O3
• Molecular Weight: 748.25 g/mol
• Exact Mass: 747.29
• IUPAC Name: 2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1nnc(Cl)nc1N1CC2(CC(Oc3ccnc4c3CN(Cc3ccccc3)CC4)C2)C1)C1(C)CC(F)(F)C1
• InChI: InChI=1S/C39H41ClF3N7O3/c1-24(2)50(37(3)20-39(42,43)21-37)35(51)28-15-26(41)9-10-31(28)53-34-33(45-36(40)47-46-34)49-22-38(23-49)16-27(17-38)52-32-11-13-44-30-12-14-48(19-29(30)32)18-25-7-5-4-6-8-25/h4-11,13,15,24,27H,12,14,16-23H2,1-3H3
• InChIKey: XVDDQGGDBLVOGU-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 96.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.25
LogP ≤ 5	7.50
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide?

The IUPAC name of 2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide (CID 176924018) is 2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide.

What is the SMILES notation for 2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide?

The canonical SMILES for 2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1nnc(Cl)nc1N1CC2(CC(Oc3ccnc4c3CN(Cc3ccccc3)CC4)C2)C1)C1(C)CC(F)(F)C1.

What is the InChIKey of 2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide?

The InChIKey is XVDDQGGDBLVOGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H41ClF3N7O3/c1-24(2)50(37(3)20-39(42,43)21-37)35(51)28-15-26(41)9-10-31(28)53-34-33(45-36(40)47-46-34)49-22-38(23-49)16-27(17-38)52-32-11-13-44-30-12-14-48(19-29(30)32)18-25-7-5-4-6-8-25/h4-11,13,15,24,27H,12,14,16-23H2,1-3H3.

What are the key properties of 2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide?

2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 748.25 g/mol, XLogP of 7.50, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]-3-chloro-1,2,4-triazin-6-yl]oxy]-N-(3,3-difluoro-1-methylcyclobutyl)-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 176924018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).