2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C44H53F2N11O6 — CID 166733891

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 166733891) has the molecular formula C44H53F2N11O6 and a molecular weight of 869.97 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• PubChem CID: 166733891
• Molecular Formula: C44H53F2N11O6
• Molecular Weight: 869.97 g/mol
• Exact Mass: 869.41
• IUPAC Name: 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
• SMILES: CN(CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1)C[C@H]1CN(Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CCO1
• InChI: InChI=1S/C44H53F2N11O6/c1-53(22-31-23-55(16-17-62-31)21-29-4-3-5-34-39(29)54(2)44(61)57(34)35-12-13-37(58)51-42(35)60)20-27-8-10-30(11-9-27)56-24-32(38(52-56)40(45)46)49-41(59)33-25-63-43(50-33)28-14-15-47-36(18-28)48-19-26-6-7-26/h3-5,14-15,18,24-27,30-31,35,40H,6-13,16-17,19-23H2,1-2H3,(H,47,48)(H,49,59)(H,51,58,60)/t27?,30?,31-,35?/m0/s1
• InChIKey: KCBZJRCBUBVWKM-QDFIHYLQSA-N
• XLogP: 5.14
• TPSA: 186.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	869.97
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'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-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 166733891) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]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-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CN(CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1)C[C@H]1CN(Cc2cccc3c2n(C)c(=O)n3C2CCC(=O)NC2=O)CCO1.

What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

The InChIKey is KCBZJRCBUBVWKM-QDFIHYLQSA-N. The full InChI is InChI=1S/C44H53F2N11O6/c1-53(22-31-23-55(16-17-62-31)21-29-4-3-5-34-39(29)54(2)44(61)57(34)35-12-13-37(58)51-42(35)60)20-27-8-10-30(11-9-27)56-24-32(38(52-56)40(45)46)49-41(59)33-25-63-43(50-33)28-14-15-47-36(18-28)48-19-26-6-7-26/h3-5,14-15,18,24-27,30-31,35,40H,6-13,16-17,19-23H2,1-2H3,(H,47,48)(H,49,59)(H,51,58,60)/t27?,30?,31-,35?/m0/s1.

What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 869.97 g/mol, XLogP of 5.14, 15 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[(2S)-4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]morpholin-2-yl]methyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166733891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).