2-[[(8S)-2-[(4-chloro-2-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

C30H27ClF4N4O4 — CID 171743410

About 2-[[(8S)-2-[(4-chloro-2-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

2-[[(8S)-2-[(4-chloro-2-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 171743410) has the molecular formula C30H27ClF4N4O4 and a molecular weight of 619.02 g/mol. Its IUPAC name is 2-[[(8S)-2-[(4-chloro-2-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: 2-[[(8S)-2-[(4-chloro-2-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: 171743410
• Molecular Formula: C30H27ClF4N4O4
• Molecular Weight: 619.02 g/mol
• Exact Mass: 618.17
• IUPAC Name: 2-[[(8S)-2-[(4-chloro-2-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(Cl)cc3F)c(C(F)(F)F)cc2CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1
• InChI: InChI=1S/C30H27ClF4N4O4/c1-16-27-17(10-22(30(33,34)35)28(37-27)43-15-19-2-4-20(31)12-23(19)32)6-8-38(16)14-26-36-24-5-3-18(29(40)41)11-25(24)39(26)13-21-7-9-42-21/h2-5,10-12,16,21H,6-9,13-15H2,1H3,(H,40,41)/t16-,21-/m0/s1
• InChIKey: KTLAXJHSMHCFTJ-KKSFZXQISA-N
• XLogP: 6.43
• 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	619.02
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(8S)-2-[(4-chloro-2-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 2-[[(8S)-2-[(4-chloro-2-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 171743410) is 2-[[(8S)-2-[(4-chloro-2-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 2-[[(8S)-2-[(4-chloro-2-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 2-[[(8S)-2-[(4-chloro-2-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(Cl)cc3F)c(C(F)(F)F)cc2CCN1Cc1nc2ccc(C(=O)O)cc2n1C[C@@H]1CCO1.

What is the InChIKey of 2-[[(8S)-2-[(4-chloro-2-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 KTLAXJHSMHCFTJ-KKSFZXQISA-N. The full InChI is InChI=1S/C30H27ClF4N4O4/c1-16-27-17(10-22(30(33,34)35)28(37-27)43-15-19-2-4-20(31)12-23(19)32)6-8-38(16)14-26-36-24-5-3-18(29(40)41)11-25(24)39(26)13-21-7-9-42-21/h2-5,10-12,16,21H,6-9,13-15H2,1H3,(H,40,41)/t16-,21-/m0/s1.

What are the key properties of 2-[[(8S)-2-[(4-chloro-2-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?

2-[[(8S)-2-[(4-chloro-2-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 619.02 g/mol, XLogP of 6.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(8S)-2-[(4-chloro-2-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 171743410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).