2-[[2-[(4-chloro-2-fluoro-1-benzofuran-7-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

C31H24ClF5N4O5 — CID 175910638

About 2-[[2-[(4-chloro-2-fluoro-1-benzofuran-7-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-[(4-chloro-2-fluoro-1-benzofuran-7-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 175910638) has the molecular formula C31H24ClF5N4O5 and a molecular weight of 663.00 g/mol. Its IUPAC name is 2-[[2-[(4-chloro-2-fluoro-1-benzofuran-7-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-[(4-chloro-2-fluoro-1-benzofuran-7-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: 175910638
• Molecular Formula: C31H24ClF5N4O5
• Molecular Weight: 663.00 g/mol
• Exact Mass: 662.14
• IUPAC Name: 2-[[2-[(4-chloro-2-fluoro-1-benzofuran-7-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(OCc5ccc(Cl)c6cc(F)oc56)nc4C3)n(C[C@@H]3CCO3)c2c1F
• InChI: InChI=1S/C31H24ClF5N4O5/c32-21-3-1-16(28-19(21)10-24(33)46-28)14-45-29-20(31(35,36)37)9-15-5-7-40(12-23(15)39-29)13-25-38-22-4-2-18(30(42)43)26(34)27(22)41(25)11-17-6-8-44-17/h1-4,9-10,17H,5-8,11-14H2,(H,42,43)/t17-/m0/s1
• InChIKey: UXSWAQSIVZLXIL-KRWDZBQOSA-N
• XLogP: 6.75
• TPSA: 102.85 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.00
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[(4-chloro-2-fluoro-1-benzofuran-7-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-[(4-chloro-2-fluoro-1-benzofuran-7-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 175910638) is 2-[[2-[(4-chloro-2-fluoro-1-benzofuran-7-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-[(4-chloro-2-fluoro-1-benzofuran-7-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-[(4-chloro-2-fluoro-1-benzofuran-7-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(OCc5ccc(Cl)c6cc(F)oc56)nc4C3)n(C[C@@H]3CCO3)c2c1F.

What is the InChIKey of 2-[[2-[(4-chloro-2-fluoro-1-benzofuran-7-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 UXSWAQSIVZLXIL-KRWDZBQOSA-N. The full InChI is InChI=1S/C31H24ClF5N4O5/c32-21-3-1-16(28-19(21)10-24(33)46-28)14-45-29-20(31(35,36)37)9-15-5-7-40(12-23(15)39-29)13-25-38-22-4-2-18(30(42)43)26(34)27(22)41(25)11-17-6-8-44-17/h1-4,9-10,17H,5-8,11-14H2,(H,42,43)/t17-/m0/s1.

What are the key properties of 2-[[2-[(4-chloro-2-fluoro-1-benzofuran-7-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-[(4-chloro-2-fluoro-1-benzofuran-7-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 663.00 g/mol, XLogP of 6.75, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[(4-chloro-2-fluoro-1-benzofuran-7-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 175910638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).