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

C26H21Cl2F3N4O4 — CID 178160699

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

2-[[3-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-(difluoromethoxy)-3-methylbenzimidazole-5-carboxylic acid (PubChem CID 178160699) has the molecular formula C26H21Cl2F3N4O4 and a molecular weight of 581.38 g/mol. Its IUPAC name is 2-[[3-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-(difluoromethoxy)-3-methylbenzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[3-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-(difluoromethoxy)-3-methylbenzimidazole-5-carboxylic acid
• PubChem CID: 178160699
• Molecular Formula: C26H21Cl2F3N4O4
• Molecular Weight: 581.38 g/mol
• Exact Mass: 580.09
• IUPAC Name: 2-[[3-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-(difluoromethoxy)-3-methylbenzimidazole-5-carboxylic acid
• SMILES: Cn1c(CN2CCc3cc(Cl)c(OCc4ccc(Cl)cc4F)nc3C2)nc2c(OC(F)F)cc(C(=O)O)cc21
• InChI: InChI=1S/C26H21Cl2F3N4O4/c1-34-20-7-15(25(36)37)8-21(39-26(30)31)23(20)33-22(34)11-35-5-4-13-6-17(28)24(32-19(13)10-35)38-12-14-2-3-16(27)9-18(14)29/h2-3,6-9,26H,4-5,10-12H2,1H3,(H,36,37)
• InChIKey: XWOQMFLFDLEOJZ-UHFFFAOYSA-N
• XLogP: 5.85
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.38
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[[3-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-(difluoromethoxy)-3-methylbenzimidazole-5-carboxylic acid (CID 178160699) is 2-[[3-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-(difluoromethoxy)-3-methylbenzimidazole-5-carboxylic acid.

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

The canonical SMILES for 2-[[3-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-(difluoromethoxy)-3-methylbenzimidazole-5-carboxylic acid is Cn1c(CN2CCc3cc(Cl)c(OCc4ccc(Cl)cc4F)nc3C2)nc2c(OC(F)F)cc(C(=O)O)cc21.

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

The InChIKey is XWOQMFLFDLEOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21Cl2F3N4O4/c1-34-20-7-15(25(36)37)8-21(39-26(30)31)23(20)33-22(34)11-35-5-4-13-6-17(28)24(32-19(13)10-35)38-12-14-2-3-16(27)9-18(14)29/h2-3,6-9,26H,4-5,10-12H2,1H3,(H,36,37).

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

2-[[3-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-(difluoromethoxy)-3-methylbenzimidazole-5-carboxylic acid has a molecular weight of 581.38 g/mol, XLogP of 5.85, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-chloro-2-[(4-chloro-2-fluorophenyl)methoxy]-6,8-dihydro-5H-1,7-naphthyridin-7-yl]methyl]-7-(difluoromethoxy)-3-methylbenzimidazole-5-carboxylic acid is sourced from PubChem (CID 178160699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).