2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C41H45F2N9O8 — CID 166733856

IUPAC2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESO=C1CCC(n2c(=O)oc3c(CCCOCCNC(=O)C4CCC(n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)CC4)cccc32)C(=O)N1
InChIInChI=1S/C41H45F2N9O8/c42-36(43)34-28(47-38(55)29-22-59-40(48-29)26-14-15-44-32(19-26)46-20-23-6-7-23)21-51(50-34)27-10-8-25(9-11-27)37(54)45-16-18-58-17-2-4-24-3-1-5-30-35(24)60-41(57)52(30)31-12-13-33(53)49-39(31)56/h1,3,5,14-15,19,21-23,25,27,31,36H,2,4,6-13,16-18,20H2,(H,44,46)(H,45,54)(H,47,55)(H,49,53,56)
InChIKeyLUFKKCMYUWCSCT-UHFFFAOYSA-N
MW829.86 g/mol
LogP5.33
Rot. Bonds17

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 166733856) has the molecular formula C41H45F2N9O8 and a molecular weight of 829.86 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID166733856
Molecular FormulaC41H45F2N9O8
Molecular Weight829.86 g/mol
Exact Mass829.34
IUPAC Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESO=C1CCC(n2c(=O)oc3c(CCCOCCNC(=O)C4CCC(n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)CC4)cccc32)C(=O)N1
InChIInChI=1S/C41H45F2N9O8/c42-36(43)34-28(47-38(55)29-22-59-40(48-29)26-14-15-44-32(19-26)46-20-23-6-7-23)21-51(50-34)27-10-8-25(9-11-27)37(54)45-16-18-58-17-2-4-24-3-1-5-30-35(24)60-41(57)52(30)31-12-13-33(53)49-39(31)56/h1,3,5,14-15,19,21-23,25,27,31,36H,2,4,6-13,16-18,20H2,(H,44,46)(H,45,54)(H,47,55)(H,49,53,56)
InChIKeyLUFKKCMYUWCSCT-UHFFFAOYSA-N
XLogP5.33
TPSA217.51 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500829.86
LogP ≤ 55.33
H-Bond Donors ≤ 54
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-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]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-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]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-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 166733856) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]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-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]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-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is O=C1CCC(n2c(=O)oc3c(CCCOCCNC(=O)C4CCC(n5cc(NC(=O)c6coc(-c7ccnc(NCC8CC8)c7)n6)c(C(F)F)n5)CC4)cccc32)C(=O)N1.
What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is LUFKKCMYUWCSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H45F2N9O8/c42-36(43)34-28(47-38(55)29-22-59-40(48-29)26-14-15-44-32(19-26)46-20-23-6-7-23)21-51(50-34)27-10-8-25(9-11-27)37(54)45-16-18-58-17-2-4-24-3-1-5-30-35(24)60-41(57)52(30)31-12-13-33(53)49-39(31)56/h1,3,5,14-15,19,21-23,25,27,31,36H,2,4,6-13,16-18,20H2,(H,44,46)(H,45,54)(H,47,55)(H,49,53,56).
What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 829.86 g/mol, XLogP of 5.33, 17 rotatable bonds, 4 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-[2-[3-[3-(2,6-dioxopiperidin-3-yl)-2-oxo-1,3-benzoxazol-7-yl]propoxy]ethylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166733856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).