2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid

C32H28FN7O5 — CID 170764659

About 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid

2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid (PubChem CID 170764659) has the molecular formula C32H28FN7O5 and a molecular weight of 609.62 g/mol. Its IUPAC name is 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170764659
• Molecular Formula: C32H28FN7O5
• Molecular Weight: 609.62 g/mol
• Exact Mass: 609.21
• IUPAC Name: 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid
• SMILES: COC1(Cn2c(Cn3cc4c(n3)CN(c3cccc(OCc5ccc(C#N)cc5F)n3)C4)nc3ccc(C(=O)O)cc32)COC1
• InChI: InChI=1S/C32H28FN7O5/c1-43-32(18-44-19-32)17-40-27-10-21(31(41)42)7-8-25(27)35-29(40)15-39-13-23-12-38(14-26(23)37-39)28-3-2-4-30(36-28)45-16-22-6-5-20(11-34)9-24(22)33/h2-10,13H,12,14-19H2,1H3,(H,41,42)
• InChIKey: UKUJAVSOWUSKQY-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 140.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.62
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid (CID 170764659) is 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid is COC1(Cn2c(Cn3cc4c(n3)CN(c3cccc(OCc5ccc(C#N)cc5F)n3)C4)nc3ccc(C(=O)O)cc32)COC1.

What is the InChIKey of 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid?

The InChIKey is UKUJAVSOWUSKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FN7O5/c1-43-32(18-44-19-32)17-40-27-10-21(31(41)42)7-8-25(27)35-29(40)15-39-13-23-12-38(14-26(23)37-39)28-3-2-4-30(36-28)45-16-22-6-5-20(11-34)9-24(22)33/h2-10,13H,12,14-19H2,1H3,(H,41,42).

What are the key properties of 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid?

2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid has a molecular weight of 609.62 g/mol, XLogP of 3.90, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[6-[(4-cyano-2-fluorophenyl)methoxy]-2-pyridinyl]-4,6-dihydropyrrolo[3,4-c]pyrazol-2-yl]methyl]-3-[(3-methoxyoxetan-3-yl)methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170764659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).