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

C38H47FN8O3 — CID 176923998

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

2-[4-[6-[[6-[3-(3-cyano-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 176923998) has the molecular formula C38H47FN8O3 and a molecular weight of 682.85 g/mol. Its IUPAC name is 2-[4-[6-[[6-[3-(3-cyano-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[6-[[6-[3-(3-cyano-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• PubChem CID: 176923998
• Molecular Formula: C38H47FN8O3
• Molecular Weight: 682.85 g/mol
• Exact Mass: 682.38
• IUPAC Name: 2-[4-[6-[[6-[3-(3-cyano-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
• SMILES: CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CC(C)(C#N)C3)CC4)C2)C1)C(C)C
• InChI: InChI=1S/C38H47FN8O3/c1-5-47(26(2)3)36(48)29-15-27(39)7-8-32(29)50-34-18-41-25-43-35(34)46-23-38(24-46)16-28(17-38)49-33-9-11-42-31-10-14-44(19-30(31)33)12-6-13-45-21-37(4,20-40)22-45/h7-9,11,15,18,25-26,28H,5-6,10,12-14,16-17,19,21-24H2,1-4H3
• InChIKey: SJOALRISQIDOKI-UHFFFAOYSA-N
• XLogP: 5.31
• TPSA: 110.95 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	682.85
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[4-[6-[[6-[3-(3-cyano-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 176923998) is 2-[4-[6-[[6-[3-(3-cyano-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

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

The canonical SMILES for 2-[4-[6-[[6-[3-(3-cyano-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCN3CC(C)(C#N)C3)CC4)C2)C1)C(C)C.

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

The InChIKey is SJOALRISQIDOKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47FN8O3/c1-5-47(26(2)3)36(48)29-15-27(39)7-8-32(29)50-34-18-41-25-43-35(34)46-23-38(24-46)16-28(17-38)49-33-9-11-42-31-10-14-44(19-30(31)33)12-6-13-45-21-37(4,20-40)22-45/h7-9,11,15,18,25-26,28H,5-6,10,12-14,16-17,19,21-24H2,1-4H3.

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

2-[4-[6-[[6-[3-(3-cyano-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 682.85 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[6-[3-(3-cyano-3-methylazetidin-1-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 176923998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).