2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C30H29ClFN5O5 — CID 170343251

About 2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 170343251) has the molecular formula C30H29ClFN5O5 and a molecular weight of 594.04 g/mol. Its IUPAC name is 2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 170343251
• Molecular Formula: C30H29ClFN5O5
• Molecular Weight: 594.04 g/mol
• Exact Mass: 593.18
• IUPAC Name: 2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: COc1cc(Cl)ccc1COc1cccc(N2C=NN(Cc3nc4c(F)cc(C(=O)O)cc4n3CC3CCO3)CC2)c1
• InChI: InChI=1S/C30H29ClFN5O5/c1-40-27-13-21(31)6-5-19(27)17-42-23-4-2-3-22(14-23)35-8-9-36(33-18-35)16-28-34-29-25(32)11-20(30(38)39)12-26(29)37(28)15-24-7-10-41-24/h2-6,11-14,18,24H,7-10,15-17H2,1H3,(H,38,39)
• InChIKey: WWYRMTMIUAWTBG-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 101.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.04
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 170343251) is 2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is COc1cc(Cl)ccc1COc1cccc(N2C=NN(Cc3nc4c(F)cc(C(=O)O)cc4n3CC3CCO3)CC2)c1.

What is the InChIKey of 2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is WWYRMTMIUAWTBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClFN5O5/c1-40-27-13-21(31)6-5-19(27)17-42-23-4-2-3-22(14-23)35-8-9-36(33-18-35)16-28-34-29-25(32)11-20(30(38)39)12-26(29)37(28)15-24-7-10-41-24/h2-6,11-14,18,24H,7-10,15-17H2,1H3,(H,38,39).

What are the key properties of 2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 594.04 g/mol, XLogP of 5.17, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[(4-chloro-2-methoxyphenyl)methoxy]phenyl]-5,6-dihydro-1,2,4-triazin-1-yl]methyl]-7-fluoro-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170343251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).