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

C44H52F2N10O8 — CID 159703935

IUPAC2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCOCCNC(=O)C3CCC(n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)CC3)c21
InChIInChI=1S/C44H52F2N10O8/c1-54-38-27(4-2-6-33(38)56(44(54)61)34-13-14-36(57)52-42(34)60)5-3-18-62-20-21-63-19-17-48-40(58)28-9-11-30(12-10-28)55-24-31(37(53-55)39(45)46)50-41(59)32-25-64-43(51-32)29-15-16-47-35(22-29)49-23-26-7-8-26/h2,4,6,15-16,22,24-26,28,30,34,39H,3,5,7-14,17-21,23H2,1H3,(H,47,49)(H,48,58)(H,50,59)(H,52,57,60)
InChIKeyMXYYLZOPONPYJN-UHFFFAOYSA-N
MW886.96 g/mol
LogP5.09
Rot. Bonds20

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

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 159703935) has the molecular formula C44H52F2N10O8 and a molecular weight of 886.96 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID159703935
Molecular FormulaC44H52F2N10O8
Molecular Weight886.96 g/mol
Exact Mass886.39
IUPAC Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCOCCNC(=O)C3CCC(n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)CC3)c21
InChIInChI=1S/C44H52F2N10O8/c1-54-38-27(4-2-6-33(38)56(44(54)61)34-13-14-36(57)52-42(34)60)5-3-18-62-20-21-63-19-17-48-40(58)28-9-11-30(12-10-28)55-24-31(37(53-55)39(45)46)50-41(59)32-25-64-43(51-32)29-15-16-47-35(22-29)49-23-26-7-8-26/h2,4,6,15-16,22,24-26,28,30,34,39H,3,5,7-14,17-21,23H2,1H3,(H,47,49)(H,48,58)(H,50,59)(H,52,57,60)
InChIKeyMXYYLZOPONPYJN-UHFFFAOYSA-N
XLogP5.09
TPSA218.53 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500886.96
LogP ≤ 55.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

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-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]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-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 159703935) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]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-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CCCOCCOCCNC(=O)C3CCC(n4cc(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)c(C(F)F)n4)CC3)c21.
What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is MXYYLZOPONPYJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H52F2N10O8/c1-54-38-27(4-2-6-33(38)56(44(54)61)34-13-14-36(57)52-42(34)60)5-3-18-62-20-21-63-19-17-48-40(58)28-9-11-30(12-10-28)55-24-31(37(53-55)39(45)46)50-41(59)32-25-64-43(51-32)29-15-16-47-35(22-29)49-23-26-7-8-26/h2,4,6,15-16,22,24-26,28,30,34,39H,3,5,7-14,17-21,23H2,1H3,(H,47,49)(H,48,58)(H,50,59)(H,52,57,60).
What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 886.96 g/mol, XLogP of 5.09, 20 rotatable bonds, 4 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-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 159703935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).