2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

C32H30ClFN4O4 — CID 170764750

About 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid

2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (PubChem CID 170764750) has the molecular formula C32H30ClFN4O4 and a molecular weight of 589.07 g/mol. Its IUPAC name is 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

Molecular Properties

• Compound Name: 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• PubChem CID: 170764750
• Molecular Formula: C32H30ClFN4O4
• Molecular Weight: 589.07 g/mol
• Exact Mass: 588.19
• IUPAC Name: 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid
• SMILES: O=C(O)c1ccc2nc(CN3CC4C=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC4C3)n(C[C@@H]3CCO3)c2c1
• InChI: InChI=1S/C32H30ClFN4O4/c33-24-6-4-20(26(34)13-24)18-42-31-3-1-2-27(36-31)21-10-22-14-37(15-23(22)11-21)17-30-35-28-7-5-19(32(39)40)12-29(28)38(30)16-25-8-9-41-25/h1-7,10,12-13,22-23,25H,8-9,11,14-18H2,(H,39,40)/t22?,23?,25-/m0/s1
• InChIKey: XMIPPLYNPFHDGR-RVMZIBIISA-N
• XLogP: 5.83
• TPSA: 89.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.07
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The IUPAC name of 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid (CID 170764750) is 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid.

What is the SMILES notation for 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The canonical SMILES for 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is O=C(O)c1ccc2nc(CN3CC4C=C(c5cccc(OCc6ccc(Cl)cc6F)n5)CC4C3)n(C[C@@H]3CCO3)c2c1.

What is the InChIKey of 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

The InChIKey is XMIPPLYNPFHDGR-RVMZIBIISA-N. The full InChI is InChI=1S/C32H30ClFN4O4/c33-24-6-4-20(26(34)13-24)18-42-31-3-1-2-27(36-31)21-10-22-14-37(15-23(22)11-21)17-30-35-28-7-5-19(32(39)40)12-29(28)38(30)16-25-8-9-41-25/h1-7,10,12-13,22-23,25H,8-9,11,14-18H2,(H,39,40)/t22?,23?,25-/m0/s1.

What are the key properties of 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid?

2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid has a molecular weight of 589.07 g/mol, XLogP of 5.83, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[6-[(4-chloro-2-fluorophenyl)methoxy]-2-pyridinyl]-3,3a,6,6a-tetrahydro-1H-cyclopenta[c]pyrrol-2-yl]methyl]-3-[[(2S)-oxetan-2-yl]methyl]benzimidazole-5-carboxylic acid is sourced from PubChem (CID 170764750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).