N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide

C39H50F3N7O4 — CID 176923888

About N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide

N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (PubChem CID 176923888) has the molecular formula C39H50F3N7O4 and a molecular weight of 737.87 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
• PubChem CID: 176923888
• Molecular Formula: C39H50F3N7O4
• Molecular Weight: 737.87 g/mol
• Exact Mass: 737.39
• IUPAC Name: N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide
• SMILES: CC(C)N(CC(F)F)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CCCCCOC3)CC4)C2)C1
• InChI: InChI=1S/C39H50F3N7O4/c1-27(2)49(22-36(41)42)38(50)30-17-28(40)7-8-33(30)53-35-20-43-25-45-37(35)48-23-39(24-48)18-29(19-39)52-34-9-11-44-32-10-15-46(21-31(32)34)13-6-14-47-12-4-3-5-16-51-26-47/h7-9,11,17,20,25,27,29,36H,3-6,10,12-16,18-19,21-24,26H2,1-2H3
• InChIKey: PCMUZKFFUMNATD-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 96.39 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 13
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	737.87
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?

The IUPAC name of N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide (CID 176923888) is N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide.

What is the SMILES notation for N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?

The canonical SMILES for N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is CC(C)N(CC(F)F)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CCCCCOC3)CC4)C2)C1.

What is the InChIKey of N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?

The InChIKey is PCMUZKFFUMNATD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50F3N7O4/c1-27(2)49(22-36(41)42)38(50)30-17-28(40)7-8-33(30)53-35-20-43-25-45-37(35)48-23-39(24-48)18-29(19-39)52-34-9-11-44-32-10-15-46(21-31(32)34)13-6-14-47-12-4-3-5-16-51-26-47/h7-9,11,17,20,25,27,29,36H,3-6,10,12-16,18-19,21-24,26H2,1-2H3.

What are the key properties of N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide?

N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide has a molecular weight of 737.87 g/mol, XLogP of 6.17, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,2-difluoroethyl)-5-fluoro-2-[4-[6-[[6-[3-(1,3-oxazocan-3-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-propan-2-ylbenzamide is sourced from PubChem (CID 176923888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).