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

C30H27F5N4O4 — CID 171743414

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

4-fluoro-2-[[(8S)-2-[(4-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 171743414) has the molecular formula C30H27F5N4O4 and a molecular weight of 602.56 g/mol. Its IUPAC name is 4-fluoro-2-[[(8S)-2-[(4-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 4-fluoro-2-[[(8S)-2-[(4-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 171743414
• Molecular Formula: C30H27F5N4O4
• Molecular Weight: 602.56 g/mol
• Exact Mass: 602.20
• IUPAC Name: 4-fluoro-2-[[(8S)-2-[(4-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: C[C@H]1c2nc(OCc3ccc(F)cc3)c(C(F)(F)F)cc2CCN1Cc1nc2ccc(C(=O)O)c(F)c2n1C[C@@H]1CCO1
• InChI: InChI=1S/C30H27F5N4O4/c1-16-26-18(12-22(30(33,34)35)28(37-26)43-15-17-2-4-19(31)5-3-17)8-10-38(16)14-24-36-23-7-6-21(29(40)41)25(32)27(23)39(24)13-20-9-11-42-20/h2-7,12,16,20H,8-11,13-15H2,1H3,(H,40,41)/t16-,20-/m0/s1
• InChIKey: AQRMQFHYQVTBQY-JXFKEZNVSA-N
• XLogP: 5.91
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.56
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-fluoro-2-[[(8S)-2-[(4-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 171743414) is 4-fluoro-2-[[(8S)-2-[(4-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

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

The canonical SMILES for 4-fluoro-2-[[(8S)-2-[(4-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is C[C@H]1c2nc(OCc3ccc(F)cc3)c(C(F)(F)F)cc2CCN1Cc1nc2ccc(C(=O)O)c(F)c2n1C[C@@H]1CCO1.

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

The InChIKey is AQRMQFHYQVTBQY-JXFKEZNVSA-N. The full InChI is InChI=1S/C30H27F5N4O4/c1-16-26-18(12-22(30(33,34)35)28(37-26)43-15-17-2-4-19(31)5-3-17)8-10-38(16)14-24-36-23-7-6-21(29(40)41)25(32)27(23)39(24)13-20-9-11-42-20/h2-7,12,16,20H,8-11,13-15H2,1H3,(H,40,41)/t16-,20-/m0/s1.

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

4-fluoro-2-[[(8S)-2-[(4-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 602.56 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-fluoro-2-[[(8S)-2-[(4-fluorophenyl)methoxy]-8-methyl-3-(trifluoromethyl)-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 171743414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).