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

C31H28ClF5N4O5 — CID 171743222

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

2-[[(8S)-2-[(4-chloro-2,6-difluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171743222) has the molecular formula C31H28ClF5N4O5 and a molecular weight of 667.03 g/mol. Its IUPAC name is 2-[[(8S)-2-[(4-chloro-2,6-difluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(8S)-2-[(4-chloro-2,6-difluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 171743222
• Molecular Formula: C31H28ClF5N4O5
• Molecular Weight: 667.03 g/mol
• Exact Mass: 666.17
• IUPAC Name: 2-[[(8S)-2-[(4-chloro-2,6-difluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: COc1cc(C(=O)O)cc2c1nc(CN1CCc3cc(C(F)(F)F)c(OCc4c(F)cc(Cl)cc4F)nc3[C@@H]1C)n2C[C@@H]1CCO1
• InChI: InChI=1S/C31H28ClF5N4O5/c1-15-27-16(7-21(31(35,36)37)29(39-27)46-14-20-22(33)10-18(32)11-23(20)34)3-5-40(15)13-26-38-28-24(41(26)12-19-4-6-45-19)8-17(30(42)43)9-25(28)44-2/h7-11,15,19H,3-6,12-14H2,1-2H3,(H,42,43)/t15-,19-/m0/s1
• InChIKey: VJMIKSINWWNAJL-KXBFYZLASA-N
• XLogP: 6.58
• TPSA: 98.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.03
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[[(8S)-2-[(4-chloro-2,6-difluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171743222) is 2-[[(8S)-2-[(4-chloro-2,6-difluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[(8S)-2-[(4-chloro-2,6-difluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is COc1cc(C(=O)O)cc2c1nc(CN1CCc3cc(C(F)(F)F)c(OCc4c(F)cc(Cl)cc4F)nc3[C@@H]1C)n2C[C@@H]1CCO1.

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

The InChIKey is VJMIKSINWWNAJL-KXBFYZLASA-N. The full InChI is InChI=1S/C31H28ClF5N4O5/c1-15-27-16(7-21(31(35,36)37)29(39-27)46-14-20-22(33)10-18(32)11-23(20)34)3-5-40(15)13-26-38-28-24(41(26)12-19-4-6-45-19)8-17(30(42)43)9-25(28)44-2/h7-11,15,19H,3-6,12-14H2,1-2H3,(H,42,43)/t15-,19-/m0/s1.

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

2-[[(8S)-2-[(4-chloro-2,6-difluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 667.03 g/mol, XLogP of 6.58, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8S)-2-[(4-chloro-2,6-difluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-methoxy-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171743222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).