2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C31H27F2N5O4 — CID 166088620

About 2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 166088620) has the molecular formula C31H27F2N5O4 and a molecular weight of 571.58 g/mol. Its IUPAC name is 2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 166088620
• Molecular Formula: C31H27F2N5O4
• Molecular Weight: 571.58 g/mol
• Exact Mass: 571.20
• IUPAC Name: 2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5cc6n(n5)CCC6)n4)cc3F)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C31H27F2N5O4/c32-24-15-23(26-4-1-5-30(35-26)42-17-20-14-21-3-2-9-38(21)36-20)25(33)11-19(24)13-29-34-27-7-6-18(31(39)40)12-28(27)37(29)16-22-8-10-41-22/h1,4-7,11-12,14-15,22H,2-3,8-10,13,16-17H2,(H,39,40)/t22-/m0/s1
• InChIKey: ARWATDKGDXYYFS-QFIPXVFZSA-N
• XLogP: 5.18
• TPSA: 104.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.58
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 166088620) is 2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(Cc3cc(F)c(-c4cccc(OCc5cc6n(n5)CCC6)n4)cc3F)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is ARWATDKGDXYYFS-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H27F2N5O4/c32-24-15-23(26-4-1-5-30(35-26)42-17-20-14-21-3-2-9-38(21)36-20)25(33)11-19(24)13-29-34-27-7-6-18(31(39)40)12-28(27)37(29)16-22-8-10-41-22/h1,4-7,11-12,14-15,22H,2-3,8-10,13,16-17H2,(H,39,40)/t22-/m0/s1.

What are the key properties of 2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 571.58 g/mol, XLogP of 5.18, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethoxy)-2-pyridinyl]-2,5-difluorophenyl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 166088620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).