2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane

C35H43ClF4N6O3 — CID 176923048

About 2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane

2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane (PubChem CID 176923048) has the molecular formula C35H43ClF4N6O3 and a molecular weight of 707.21 g/mol. Its IUPAC name is 2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane.

Molecular Properties

• Compound Name: 2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane
• PubChem CID: 176923048
• Molecular Formula: C35H43ClF4N6O3
• Molecular Weight: 707.21 g/mol
• Exact Mass: 706.30
• IUPAC Name: 2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane
• SMILES: CC.CC(C)N(CC(F)(F)F)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCCl)CC4)C2)C1
• InChI: InChI=1S/C33H37ClF4N6O3.C2H6/c1-21(2)44(19-33(36,37)38)31(45)24-12-22(35)4-5-27(24)47-29-15-39-20-41-30(29)43-17-32(18-43)13-23(14-32)46-28-6-9-40-26-7-11-42(10-3-8-34)16-25(26)28;1-2/h4-6,9,12,15,20-21,23H,3,7-8,10-11,13-14,16-19H2,1-2H3;1-2H3
• InChIKey: AIRKMENVYMAVRY-UHFFFAOYSA-N
• XLogP: 7.28
• TPSA: 83.92 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.21
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane?

The IUPAC name of 2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane (CID 176923048) is 2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane.

What is the SMILES notation for 2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane?

The canonical SMILES for 2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane is CC.CC(C)N(CC(F)(F)F)C(=O)c1cc(F)ccc1Oc1cncnc1N1CC2(CC(Oc3ccnc4c3CN(CCCCl)CC4)C2)C1.

What is the InChIKey of 2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane?

The InChIKey is AIRKMENVYMAVRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37ClF4N6O3.C2H6/c1-21(2)44(19-33(36,37)38)31(45)24-12-22(35)4-5-27(24)47-29-15-39-20-41-30(29)43-17-32(18-43)13-23(14-32)46-28-6-9-40-26-7-11-42(10-3-8-34)16-25(26)28;1-2/h4-6,9,12,15,20-21,23H,3,7-8,10-11,13-14,16-19H2,1-2H3;1-2H3.

What are the key properties of 2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane?

2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane has a molecular weight of 707.21 g/mol, XLogP of 7.28, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[6-[[6-(3-chloropropyl)-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-(2,2,2-trifluoroethyl)benzamide;ethane is sourced from PubChem (CID 176923048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).