2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C27H22ClF5N4O4S — CID 175910620

About 2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 175910620) has the molecular formula C27H22ClF5N4O4S and a molecular weight of 629.01 g/mol. Its IUPAC name is 2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 175910620
• Molecular Formula: C27H22ClF5N4O4S
• Molecular Weight: 629.01 g/mol
• Exact Mass: 628.10
• IUPAC Name: 2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CCc4cc(C(F)(F)F)c(OCc5sc(Cl)cc5F)nc4C3)n(C[C@@H]3CCO3)c2c1F
• InChI: InChI=1S/C27H22ClF5N4O4S/c28-21-8-17(29)20(42-21)12-41-25-16(27(31,32)33)7-13-3-5-36(10-19(13)35-25)11-22-34-18-2-1-15(26(38)39)23(30)24(18)37(22)9-14-4-6-40-14/h1-2,7-8,14H,3-6,9-12H2,(H,38,39)/t14-/m0/s1
• InChIKey: ZJXXUMVGYXQUJG-AWEZNQCLSA-N
• XLogP: 6.07
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.01
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 175910620) is 2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CCc4cc(C(F)(F)F)c(OCc5sc(Cl)cc5F)nc4C3)n(C[C@@H]3CCO3)c2c1F.

What is the InChIKey of 2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is ZJXXUMVGYXQUJG-AWEZNQCLSA-N. The full InChI is InChI=1S/C27H22ClF5N4O4S/c28-21-8-17(29)20(42-21)12-41-25-16(27(31,32)33)7-13-3-5-36(10-19(13)35-25)11-22-34-18-2-1-15(26(38)39)23(30)24(18)37(22)9-14-4-6-40-14/h1-2,7-8,14H,3-6,9-12H2,(H,38,39)/t14-/m0/s1.

What are the key properties of 2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 629.01 g/mol, XLogP of 6.07, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(5-chloro-3-fluorothiophen-2-yl)methoxy]-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-4-fluoro-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 175910620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).