2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

C37H32F2N4O5 — CID 174242118

About 2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid

2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (PubChem CID 174242118) has the molecular formula C37H32F2N4O5 and a molecular weight of 650.68 g/mol. Its IUPAC name is 2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• PubChem CID: 174242118
• Molecular Formula: C37H32F2N4O5
• Molecular Weight: 650.68 g/mol
• Exact Mass: 650.23
• IUPAC Name: 2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc6c(c5)CN(C(=O)C5CC5)C6)n4)cc3F)n(CC3CCO3)c2c1
• InChI: InChI=1S/C37H32F2N4O5/c38-29-16-28(30(39)13-25(29)15-34-40-32-9-8-23(37(45)46)14-33(32)43(34)19-27-10-11-47-27)31-2-1-3-35(41-31)48-20-21-4-5-24-17-42(18-26(24)12-21)36(44)22-6-7-22/h1-5,8-9,12-14,16,22,27H,6-7,10-11,15,17-20H2,(H,45,46)
• InChIKey: KMQVNAZKUCSNHV-UHFFFAOYSA-N
• XLogP: 6.29
• TPSA: 106.78 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.68
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid (CID 174242118) is 2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5ccc6c(c5)CN(C(=O)C5CC5)C6)n4)cc3F)n(CC3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

The InChIKey is KMQVNAZKUCSNHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32F2N4O5/c38-29-16-28(30(39)13-25(29)15-34-40-32-9-8-23(37(45)46)14-33(32)43(34)19-27-10-11-47-27)31-2-1-3-35(41-31)48-20-21-4-5-24-17-42(18-26(24)12-21)36(44)22-6-7-22/h1-5,8-9,12-14,16,22,27H,6-7,10-11,15,17-20H2,(H,45,46).

What are the key properties of 2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid?

2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid has a molecular weight of 650.68 g/mol, XLogP of 6.29, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-[[2-(cyclopropanecarbonyl)-1,3-dihydroisoindol-5-yl]methoxy]-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-(oxetan-2-ylmethyl)benzimidazole-5-carboxylic acid is sourced from PubChem (CID 174242118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).