2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile

C42H44F2N6O4 — CID 162617351

About 2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile

2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile (PubChem CID 162617351) has the molecular formula C42H44F2N6O4 and a molecular weight of 734.85 g/mol. Its IUPAC name is 2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile
• PubChem CID: 162617351
• Molecular Formula: C42H44F2N6O4
• Molecular Weight: 734.85 g/mol
• Exact Mass: 734.34
• IUPAC Name: 2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile
• SMILES: COC(O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(C4=C(C)C(=c5nc6c([nH]5)=C(C#N)C=C(CN5CCCC5)C6)CC=C4)c3C)oc2cc1OC(F)F
• InChI: InChI=1S/C42H44F2N6O4/c1-24-29(9-6-11-31(24)39-46-34-18-26(22-49-14-4-5-15-49)17-27(21-45)38(34)48-39)30-10-7-12-32(25(30)2)40-47-33-19-28(36(54-42(43)44)20-37(33)53-40)23-50-16-8-13-35(50)41(51)52-3/h6-7,9-10,12,17,19-20,35,41-42,48,51H,4-5,8,11,13-16,18,22-23H2,1-3H3/t35-,41?/m0/s1
• InChIKey: SOXZPEYUXHMOSF-GXPRHQJDSA-N
• XLogP: 5.89
• TPSA: 123.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	734.85
LogP ≤ 5	5.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile?

The IUPAC name of 2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile (CID 162617351) is 2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile.

What is the SMILES notation for 2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile?

The canonical SMILES for 2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile is COC(O)[C@@H]1CCCN1Cc1cc2nc(-c3cccc(C4=C(C)C(=c5nc6c([nH]5)=C(C#N)C=C(CN5CCCC5)C6)CC=C4)c3C)oc2cc1OC(F)F.

What is the InChIKey of 2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile?

The InChIKey is SOXZPEYUXHMOSF-GXPRHQJDSA-N. The full InChI is InChI=1S/C42H44F2N6O4/c1-24-29(9-6-11-31(24)39-46-34-18-26(22-49-14-4-5-15-49)17-27(21-45)38(34)48-39)30-10-7-12-32(25(30)2)40-47-33-19-28(36(54-42(43)44)20-37(33)53-40)23-50-16-8-13-35(50)41(51)52-3/h6-7,9-10,12,17,19-20,35,41-42,48,51H,4-5,8,11,13-16,18,22-23H2,1-3H3/t35-,41?/m0/s1.

What are the key properties of 2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile?

2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile has a molecular weight of 734.85 g/mol, XLogP of 5.89, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[6-(difluoromethoxy)-5-[[(2S)-2-[hydroxy(methoxy)methyl]pyrrolidin-1-yl]methyl]-1,3-benzoxazol-2-yl]-2-methylphenyl]-2-methylcyclohexa-2,4-dien-1-ylidene]-6-(pyrrolidin-1-ylmethyl)-3,7-dihydrobenzimidazole-4-carbonitrile is sourced from PubChem (CID 162617351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).