N-(3,3-difluorocyclobutyl)-5-fluoro-2-[[5-[4-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide

C38H47F3N8O4 — CID 176925137

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

N-(3,3-difluorocyclobutyl)-5-fluoro-2-[[5-[4-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (PubChem CID 176925137) has the molecular formula C38H47F3N8O4 and a molecular weight of 736.84 g/mol. Its IUPAC name is N-(3,3-difluorocyclobutyl)-5-fluoro-2-[[5-[4-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-(3,3-difluorocyclobutyl)-5-fluoro-2-[[5-[4-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
• PubChem CID: 176925137
• Molecular Formula: C38H47F3N8O4
• Molecular Weight: 736.84 g/mol
• Exact Mass: 736.37
• IUPAC Name: N-(3,3-difluorocyclobutyl)-5-fluoro-2-[[5-[4-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
• SMILES: CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC(Oc2ccnc3c2CN(CCCN2CC4(COC4)C2)CC3)CC1)C1CC(F)(F)C1
• InChI: InChI=1S/C38H47F3N8O4/c1-25(2)49(27-17-38(40,41)18-27)36(50)29-16-26(39)4-5-32(29)53-35-34(43-24-44-45-35)48-14-7-28(8-15-48)52-33-6-10-42-31-9-13-46(19-30(31)33)11-3-12-47-20-37(21-47)22-51-23-37/h4-6,10,16,24-25,27-28H,3,7-9,11-15,17-23H2,1-2H3
• InChIKey: BLVDQQWJLBHBSS-UHFFFAOYSA-N
• XLogP: 4.97
• TPSA: 109.28 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.84
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of N-(3,3-difluorocyclobutyl)-5-fluoro-2-[[5-[4-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide (CID 176925137) is N-(3,3-difluorocyclobutyl)-5-fluoro-2-[[5-[4-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide.

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

The canonical SMILES for N-(3,3-difluorocyclobutyl)-5-fluoro-2-[[5-[4-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide is CC(C)N(C(=O)c1cc(F)ccc1Oc1nncnc1N1CCC(Oc2ccnc3c2CN(CCCN2CC4(COC4)C2)CC3)CC1)C1CC(F)(F)C1.

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

The InChIKey is BLVDQQWJLBHBSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H47F3N8O4/c1-25(2)49(27-17-38(40,41)18-27)36(50)29-16-26(39)4-5-32(29)53-35-34(43-24-44-45-35)48-14-7-28(8-15-48)52-33-6-10-42-31-9-13-46(19-30(31)33)11-3-12-47-20-37(21-47)22-51-23-37/h4-6,10,16,24-25,27-28H,3,7-9,11-15,17-23H2,1-2H3.

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

N-(3,3-difluorocyclobutyl)-5-fluoro-2-[[5-[4-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide has a molecular weight of 736.84 g/mol, XLogP of 4.97, 12 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3,3-difluorocyclobutyl)-5-fluoro-2-[[5-[4-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide is sourced from PubChem (CID 176925137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).