3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one

C30H24ClF6N7O3 — CID 176800357

About 3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one

3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 176800357) has the molecular formula C30H24ClF6N7O3 and a molecular weight of 680.01 g/mol. Its IUPAC name is 3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 176800357
• Molecular Formula: C30H24ClF6N7O3
• Molecular Weight: 680.01 g/mol
• Exact Mass: 679.15
• IUPAC Name: 3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one
• SMILES: O=c1[nH]c(-c2ccc3c(nc(CN4CCc5cc(C(F)(F)F)c(NCc6c(F)cc(Cl)cc6F)nc5C4)n3C[C@@H]3CCO3)c2F)no1
• InChI: InChI=1S/C30H24ClF6N7O3/c31-15-8-20(32)18(21(33)9-15)10-38-28-19(30(35,36)37)7-14-3-5-43(12-22(14)39-28)13-24-40-26-23(44(24)11-16-4-6-46-16)2-1-17(25(26)34)27-41-29(45)47-42-27/h1-2,7-9,16H,3-6,10-13H2,(H,38,39)(H,41,42,45)/t16-/m0/s1
• InChIKey: NAMQTJKLXIDTJI-INIZCTEOSA-N
• XLogP: 5.82
• TPSA: 114.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.01
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The IUPAC name of 3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one (CID 176800357) is 3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one.

What is the SMILES notation for 3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The canonical SMILES for 3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one is O=c1[nH]c(-c2ccc3c(nc(CN4CCc5cc(C(F)(F)F)c(NCc6c(F)cc(Cl)cc6F)nc5C4)n3C[C@@H]3CCO3)c2F)no1.

What is the InChIKey of 3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is NAMQTJKLXIDTJI-INIZCTEOSA-N. The full InChI is InChI=1S/C30H24ClF6N7O3/c31-15-8-20(32)18(21(33)9-15)10-38-28-19(30(35,36)37)7-14-3-5-43(12-22(14)39-28)13-24-40-26-23(44(24)11-16-4-6-46-16)2-1-17(25(26)34)27-41-29(45)47-42-27/h1-2,7-9,16H,3-6,10-13H2,(H,38,39)(H,41,42,45)/t16-/m0/s1.

What are the key properties of 3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one?

3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 680.01 g/mol, XLogP of 5.82, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[2-[(4-chloro-2,6-difluorophenyl)methylamino]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-1-[[(2S)-oxetan-2-yl]methyl]benzimidazol-5-yl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 176800357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).