2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C44H54F2N10O6 — CID 159944116

IUPAC2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCN(CCCOCCCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C44H54F2N10O6/c1-53(18-4-20-61-19-3-5-27-10-13-34-36(21-27)54(2)44(60)56(34)35-14-15-38(57)51-42(35)59)24-29-8-11-31(12-9-29)55-25-32(39(52-55)40(45)46)49-41(58)33-26-62-43(50-33)30-16-17-47-37(22-30)48-23-28-6-7-28/h10,13,16-17,21-22,25-26,28-29,31,35,40H,3-9,11-12,14-15,18-20,23-24H2,1-2H3,(H,47,48)(H,49,58)(H,51,57,59)
InChIKeyOBGPFASAQFREKK-UHFFFAOYSA-N
MW856.98 g/mol
LogP6.28
Rot. Bonds19

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 159944116) has the molecular formula C44H54F2N10O6 and a molecular weight of 856.98 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID159944116
Molecular FormulaC44H54F2N10O6
Molecular Weight856.98 g/mol
Exact Mass856.42
IUPAC Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCN(CCCOCCCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=O)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C44H54F2N10O6/c1-53(18-4-20-61-19-3-5-27-10-13-34-36(21-27)54(2)44(60)56(34)35-14-15-38(57)51-42(35)59)24-29-8-11-31(12-9-29)55-25-32(39(52-55)40(45)46)49-41(58)33-26-62-43(50-33)30-16-17-47-37(22-30)48-23-28-6-7-28/h10,13,16-17,21-22,25-26,28-29,31,35,40H,3-9,11-12,14-15,18-20,23-24H2,1-2H3,(H,47,48)(H,49,58)(H,51,57,59)
InChIKeyOBGPFASAQFREKK-UHFFFAOYSA-N
XLogP6.28
TPSA183.44 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds19
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500856.98
LogP ≤ 56.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 159944116) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CN(CCCOCCCc1ccc2c(c1)n(C)c(=O)n2C1CCC(=O)NC1=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-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is OBGPFASAQFREKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H54F2N10O6/c1-53(18-4-20-61-19-3-5-27-10-13-34-36(21-27)54(2)44(60)56(34)35-14-15-38(57)51-42(35)59)24-29-8-11-31(12-9-29)55-25-32(39(52-55)40(45)46)49-41(58)33-26-62-43(50-33)30-16-17-47-37(22-30)48-23-28-6-7-28/h10,13,16-17,21-22,25-26,28-29,31,35,40H,3-9,11-12,14-15,18-20,23-24H2,1-2H3,(H,47,48)(H,49,58)(H,51,57,59).
What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 856.98 g/mol, XLogP of 6.28, 19 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[3-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propoxy]propyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 159944116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).