2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C45H58F2N10O5 — CID 166733691

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 166733691) has the molecular formula C45H58F2N10O5 and a molecular weight of 857.02 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 166733691
• Molecular Formula: C45H58F2N10O5
• Molecular Weight: 857.02 g/mol
• Exact Mass: 856.46
• IUPAC Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: CN(CCCOCCCc1cccc2c1N(C)CN2C1CCC(=O)N(C)C1=O)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1
• InChI: InChI=1S/C45H58F2N10O5/c1-53(20-6-22-61-21-5-8-31-7-4-9-36-41(31)54(2)28-56(36)37-16-17-39(58)55(3)45(37)60)25-30-12-14-33(15-13-30)57-26-34(40(52-57)42(46)47)50-43(59)35-27-62-44(51-35)32-18-19-48-38(23-32)49-24-29-10-11-29/h4,7,9,18-19,23,26-27,29-30,33,37,42H,5-6,8,10-17,20-22,24-25,28H2,1-3H3,(H,48,49)(H,50,59)
• InChIKey: YOKMDZIPABEWHX-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 154.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	857.02
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 166733691) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

What is the SMILES notation for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CN(CCCOCCCc1cccc2c1N(C)CN2C1CCC(=O)N(C)C1=O)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1.

What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is YOKMDZIPABEWHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H58F2N10O5/c1-53(20-6-22-61-21-5-8-31-7-4-9-36-41(31)54(2)28-56(36)37-16-17-39(58)55(3)45(37)60)25-30-12-14-33(15-13-30)57-26-34(40(52-57)42(46)47)50-43(59)35-27-62-44(51-35)32-18-19-48-38(23-32)49-24-29-10-11-29/h4,7,9,18-19,23,26-27,29-30,33,37,42H,5-6,8,10-17,20-22,24-25,28H2,1-3H3,(H,48,49)(H,50,59).

What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 857.02 g/mol, XLogP of 7.01, 19 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[methyl-[3-[3-[3-methyl-1-(1-methyl-2,6-dioxopiperidin-3-yl)-2H-benzimidazol-4-yl]propoxy]propyl]amino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166733691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).