2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid

C30H27F4N5O4 — CID 178160694

About 2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid

2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 178160694) has the molecular formula C30H27F4N5O4 and a molecular weight of 597.57 g/mol. Its IUPAC name is 2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid
• PubChem CID: 178160694
• Molecular Formula: C30H27F4N5O4
• Molecular Weight: 597.57 g/mol
• Exact Mass: 597.20
• IUPAC Name: 2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid
• SMILES: CCOc1cc(C(=O)O)cc2c1nc(CN1CCc3cc(C(F)(F)F)c(OCc4ccc(C#N)cc4F)nc3[C@@H]1C)n2C
• InChI: InChI=1S/C30H27F4N5O4/c1-4-42-24-12-20(29(40)41)11-23-27(24)36-25(38(23)3)14-39-8-7-18-10-21(30(32,33)34)28(37-26(18)16(39)2)43-15-19-6-5-17(13-35)9-22(19)31/h5-6,9-12,16H,4,7-8,14-15H2,1-3H3,(H,40,41)/t16-/m0/s1
• InChIKey: MOZZVZNTSBBPOG-INIZCTEOSA-N
• XLogP: 5.79
• TPSA: 113.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.57
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid (CID 178160694) is 2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid is CCOc1cc(C(=O)O)cc2c1nc(CN1CCc3cc(C(F)(F)F)c(OCc4ccc(C#N)cc4F)nc3[C@@H]1C)n2C.

What is the InChIKey of 2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid?

The InChIKey is MOZZVZNTSBBPOG-INIZCTEOSA-N. The full InChI is InChI=1S/C30H27F4N5O4/c1-4-42-24-12-20(29(40)41)11-23-27(24)36-25(38(23)3)14-39-8-7-18-10-21(30(32,33)34)28(37-26(18)16(39)2)43-15-19-6-5-17(13-35)9-22(19)31/h5-6,9-12,16H,4,7-8,14-15H2,1-3H3,(H,40,41)/t16-/m0/s1.

What are the key properties of 2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid?

2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 597.57 g/mol, XLogP of 5.79, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8S)-2-[(4-cyano-2-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-ethoxy-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 178160694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).