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

C35H44FN7O5 — CID 176924980

IUPAC2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3ccnc4c3CN(CCC3COCCO3)CC4)C2)C1)C(C)C
InChIInChI=1S/C35H44FN7O5/c1-4-43(23(2)3)34(44)27-15-24(36)5-6-30(27)48-33-32(38-22-39-40-33)42-20-35(21-42)16-26(17-35)47-31-7-10-37-29-9-12-41(18-28(29)31)11-8-25-19-45-13-14-46-25/h5-7,10,15,22-23,25-26H,4,8-9,11-14,16-21H2,1-3H3
InChIKeyYJQLFNSRXAGHHK-UHFFFAOYSA-N
MW661.78 g/mol
LogP4.28
Rot. Bonds11

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

2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (PubChem CID 176924980) has the molecular formula C35H44FN7O5 and a molecular weight of 661.78 g/mol. Its IUPAC name is 2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.

Molecular Properties

Compound Name2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
PubChem CID176924980
Molecular FormulaC35H44FN7O5
Molecular Weight661.78 g/mol
Exact Mass661.34
IUPAC Name2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
SMILESCCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3ccnc4c3CN(CCC3COCCO3)CC4)C2)C1)C(C)C
InChIInChI=1S/C35H44FN7O5/c1-4-43(23(2)3)34(44)27-15-24(36)5-6-30(27)48-33-32(38-22-39-40-33)42-20-35(21-42)16-26(17-35)47-31-7-10-37-29-9-12-41(18-28(29)31)11-8-25-19-45-13-14-46-25/h5-7,10,15,22-23,25-26H,4,8-9,11-14,16-21H2,1-3H3
InChIKeyYJQLFNSRXAGHHK-UHFFFAOYSA-N
XLogP4.28
TPSA115.27 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.78
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Analyze 2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide with MolForge

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Related Compounds

N-ethyl-5-fluoro-2-[[5-[6-[[6-[3-(2-oxa-6-azaspiro[3.3]heptan-6-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 176925319
N-ethyl-5-fluoro-2-[4-[6-[[6-[2-[(2S)-morpholin-2-yl]ethyl]-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 176923298
2-[[5-[6-(1,3,4,6,7,11b-hexahydro-[1,4]oxazino[3,4-f][1,6]naphthyridin-11-yloxy)-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 176924175
N-ethyl-5-fluoro-2-[4-[6-[[6-(2-morpholin-4-ylethyl)-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 176924339
N-(2,2-difluoroethyl)-5-fluoro-2-[[5-[6-[[6-[(1-methylazetidin-3-yl)methyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-propan-2-ylbenzamide
CID 176923931
5-fluoro-2-[[5-[6-[[6-[3-(5-oxa-2-azaspiro[3.4]octan-2-yl)propyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N,N-di(propan-2-yl)benzamide
CID 176925431
ethane;N-ethyl-5-fluoro-N-propan-2-yl-2-[4-[6-[(6-propyl-7,8-dihydro-5H-1,6-naphthyridin-4-yl)oxy]-2-azaspiro[3.3]heptan-2-yl]pyrimidin-5-yl]oxybenzamide
CID 176923874
2-[[5-[4-[[6-(3-chloropropyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]piperidin-1-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide
CID 176923199
N-ethyl-5-fluoro-2-[[5-[4-[[6-(2-methyl-2-azaspiro[3.3]heptan-6-yl)-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 176924742
N-ethyl-5-fluoro-2-[4-[6-[[6-[3-(1-oxa-6-azaspiro[3.3]heptan-6-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 176924318
2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;hydrochloride
CID 176923192
2-[[5-[6-[[6-(azetidin-3-ylmethyl)-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-5-fluoro-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzamide;ethane
CID 176924432

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The IUPAC name of 2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide (CID 176924980) is 2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide.
What is the SMILES notation for 2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The canonical SMILES for 2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is CCN(C(=O)c1cc(F)ccc1Oc1nncnc1N1CC2(CC(Oc3ccnc4c3CN(CCC3COCCO3)CC4)C2)C1)C(C)C.
What is the InChIKey of 2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
The InChIKey is YJQLFNSRXAGHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44FN7O5/c1-4-43(23(2)3)34(44)27-15-24(36)5-6-30(27)48-33-32(38-22-39-40-33)42-20-35(21-42)16-26(17-35)47-31-7-10-37-29-9-12-41(18-28(29)31)11-8-25-19-45-13-14-46-25/h5-7,10,15,22-23,25-26H,4,8-9,11-14,16-21H2,1-3H3.
What are the key properties of 2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide?
2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide has a molecular weight of 661.78 g/mol, XLogP of 4.28, 11 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[6-[[6-[2-(1,4-dioxan-2-yl)ethyl]-7,8-dihydro-5H-1,6-naphthyridin-4-yl]oxy]-2-azaspiro[3.3]heptan-2-yl]-1,2,4-triazin-6-yl]oxy]-N-ethyl-5-fluoro-N-propan-2-ylbenzamide is sourced from PubChem (CID 176924980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).