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

C44H53F2N9O8 — CID 166733287

IUPAC2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCN(CCOCCOCCCc1ccc2c(c1)oc(=O)n2C1CCC(=O)NC1=O)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C44H53F2N9O8/c1-53(16-18-61-20-19-60-17-2-3-27-8-11-34-36(21-27)63-44(59)55(34)35-12-13-38(56)51-42(35)58)24-29-6-9-31(10-7-29)54-25-32(39(52-54)40(45)46)49-41(57)33-26-62-43(50-33)30-14-15-47-37(22-30)48-23-28-4-5-28/h8,11,14-15,21-22,25-26,28-29,31,35,40H,2-7,9-10,12-13,16-20,23-24H2,1H3,(H,47,48)(H,49,57)(H,51,56,58)
InChIKeyLPCPJUYIKKZIRI-UHFFFAOYSA-N
MW873.96 g/mol
LogP6.16
Rot. Bonds21

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

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 166733287) has the molecular formula C44H53F2N9O8 and a molecular weight of 873.96 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-methylamino]methyl]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-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID166733287
Molecular FormulaC44H53F2N9O8
Molecular Weight873.96 g/mol
Exact Mass873.40
IUPAC Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCN(CCOCCOCCCc1ccc2c(c1)oc(=O)n2C1CCC(=O)NC1=O)CC1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C44H53F2N9O8/c1-53(16-18-61-20-19-60-17-2-3-27-8-11-34-36(21-27)63-44(59)55(34)35-12-13-38(56)51-42(35)58)24-29-6-9-31(10-7-29)54-25-32(39(52-54)40(45)46)49-41(57)33-26-62-43(50-33)30-14-15-47-37(22-30)48-23-28-4-5-28/h8,11,14-15,21-22,25-26,28-29,31,35,40H,2-7,9-10,12-13,16-20,23-24H2,1H3,(H,47,48)(H,49,57)(H,51,56,58)
InChIKeyLPCPJUYIKKZIRI-UHFFFAOYSA-N
XLogP6.16
TPSA200.88 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds21
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.96
LogP ≤ 56.16
H-Bond Donors ≤ 53
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-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-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-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-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-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 166733287) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-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-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-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-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CN(CCOCCOCCCc1ccc2c(c1)oc(=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-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is LPCPJUYIKKZIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H53F2N9O8/c1-53(16-18-61-20-19-60-17-2-3-27-8-11-34-36(21-27)63-44(59)55(34)35-12-13-38(56)51-42(35)58)24-29-6-9-31(10-7-29)54-25-32(39(52-54)40(45)46)49-41(57)33-26-62-43(50-33)30-14-15-47-37(22-30)48-23-28-4-5-28/h8,11,14-15,21-22,25-26,28-29,31,35,40H,2-7,9-10,12-13,16-20,23-24H2,1H3,(H,47,48)(H,49,57)(H,51,56,58).
What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 873.96 g/mol, XLogP of 6.16, 21 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-[[2-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-6-yl]propoxy]ethoxy]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166733287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).