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

C40H40FN7O3 — CID 176925258

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

2-[4-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-pyridin-4-ylbenzamide (PubChem CID 176925258) has the molecular formula C40H40FN7O3 and a molecular weight of 685.80 g/mol. Its IUPAC name is 2-[4-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-pyridin-4-ylbenzamide.

Molecular Properties

• Compound Name: 2-[4-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-pyridin-4-ylbenzamide
• PubChem CID: 176925258
• Molecular Formula: C40H40FN7O3
• Molecular Weight: 685.80 g/mol
• Exact Mass: 685.32
• IUPAC Name: 2-[4-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-pyridin-4-ylbenzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(Cc3ccccc3)CC4)C2)C1)c1ccncc1
• InChI: InChI=1S/C40H40FN7O3/c1-27(2)48(30-10-14-42-15-11-30)39(49)32-18-29(41)8-9-35(32)51-37-21-43-26-45-38(37)47-24-40(25-47)19-31(20-40)50-36-12-16-44-34-13-17-46(23-33(34)36)22-28-6-4-3-5-7-28/h3-12,14-16,18,21,26-27,31H,13,17,19-20,22-25H2,1-2H3
• InChIKey: QOAWACHMWHMCAJ-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 96.81 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.80
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[4-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-pyridin-4-ylbenzamide (CID 176925258) is 2-[4-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-pyridin-4-ylbenzamide.

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

The canonical SMILES for 2-[4-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-pyridin-4-ylbenzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(Cc3ccccc3)CC4)C2)C1)c1ccncc1.

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

The InChIKey is QOAWACHMWHMCAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40FN7O3/c1-27(2)48(30-10-14-42-15-11-30)39(49)32-18-29(41)8-9-35(32)51-37-21-43-26-45-38(37)47-24-40(25-47)19-31(20-40)50-36-12-16-44-34-13-17-46(23-33(34)36)22-28-6-4-3-5-7-28/h3-12,14-16,18,21,26-27,31H,13,17,19-20,22-25H2,1-2H3.

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

2-[4-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-pyridin-4-ylbenzamide has a molecular weight of 685.80 g/mol, XLogP of 6.86, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[(6-benzyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxy-5-fluoro-N-propan-2-yl-N-pyridin-4-ylbenzamide is sourced from PubChem (CID 176925258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).