2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide

C46H57F2N11O5 — CID 166800666

IUPAC2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC4(CC3)CN(CC3CCC(C/C=C(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)\C(=N/N)C(F)F)CC3)C4)c21
InChIInChI=1S/C46H57F2N11O5/c1-56-40-32(3-2-4-35(40)59(45(56)63)36-13-14-38(60)54-43(36)62)24-57-19-16-46(17-20-57)26-58(27-46)23-30-9-5-28(6-10-30)11-12-33(39(55-49)41(47)48)52-42(61)34-25-64-44(53-34)31-15-18-50-37(21-31)51-22-29-7-8-29/h2-4,12,15,18,21,25,28-30,36,41H,5-11,13-14,16-17,19-20,22-24,26-27,49H2,1H3,(H,50,51)(H,52,61)(H,54,60,62)/b33-12+,55-39+
InChIKeyLWEZYBIRUHPKLH-FHTHSKHQSA-N
MW882.03 g/mol
LogP5.18
Rot. Bonds15

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide (PubChem CID 166800666) has the molecular formula C46H57F2N11O5 and a molecular weight of 882.03 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide
PubChem CID166800666
Molecular FormulaC46H57F2N11O5
Molecular Weight882.03 g/mol
Exact Mass881.45
IUPAC Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide
SMILESCn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC4(CC3)CN(CC3CCC(C/C=C(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)\C(=N/N)C(F)F)CC3)C4)c21
InChIInChI=1S/C46H57F2N11O5/c1-56-40-32(3-2-4-35(40)59(45(56)63)36-13-14-38(60)54-43(36)62)24-57-19-16-46(17-20-57)26-58(27-46)23-30-9-5-28(6-10-30)11-12-33(39(55-49)41(47)48)52-42(61)34-25-64-44(53-34)31-15-18-50-37(21-31)51-22-29-7-8-29/h2-4,12,15,18,21,25,28-30,36,41H,5-11,13-14,16-17,19-20,22-24,26-27,49H2,1H3,(H,50,51)(H,52,61)(H,54,60,62)/b33-12+,55-39+
InChIKeyLWEZYBIRUHPKLH-FHTHSKHQSA-N
XLogP5.18
TPSA198.01 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.03
LogP ≤ 55.18
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide with MolForge

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Related Compounds

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[2-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]ethyl-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 166733690
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
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[4-[3-[3-methyl-1-(6-methylidene-2-oxopiperidin-3-yl)-2-oxobenzimidazol-4-yl]propoxymethyl]piperidin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 161363028
2-[[[4-[4-[[2-[2-(cyclopropylmethylamino)-4-pyridinyl]-1,3-oxazole-4-carbonyl]amino]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl-methylamino]methyl]-5-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]pentanoic acid
CID 146599366
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]butyl]phenyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 158524854
2-[2-(2-cyclopropylethyl)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[1-[3-[1-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperidin-4-yl]propyl]piperidin-4-yl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 159703247
3-[4-[[4-[[1-[[4-[4-[2-[2-[2-(2-cyclopropylethyl)-4-pyridinyl]-1,3-oxazol-4-yl]-2-oxoethyl]-3-(difluoromethyl)pyrazol-1-yl]cyclohexyl]methyl]piperidin-4-yl]methoxy]piperidin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 158726419
N-[3-[4-[2-[2-[2-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]propoxy]ethoxy]ethoxy]ethoxy]butanoyl]-1-methylpyrazol-4-yl]-2-[2-(2,2,2-trifluoroethylamino)-4-pyridinyl]-1,3-oxazole-4-carboxamide
CID 148612170
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[3-[1-(2,4-dioxocyclohexyl)-3-methyl-2-oxobenzimidazol-4-yl]propyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 157276918
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[[1-[[3-(2,6-dioxopiperidin-3-yl)-2-methylindazol-7-yl]methyl]piperidin-4-yl]-methylamino]methyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 170024617
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[(2S)-4-[3-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]propyl]morpholin-2-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
CID 166733760
N-[3-(difluoromethyl)-1-[4-[[4-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]piperazin-1-yl]methyl]cyclohexyl]pyrazol-4-yl]pyrazolo[1,5-a]pyrimidine-3-carboxamide
CID 169120189

Frequently Asked Questions

What is the IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide (CID 166800666) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide.
What is the SMILES notation for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide is Cn1c(=O)n(C2CCC(=O)NC2=O)c2cccc(CN3CCC4(CC3)CN(CC3CCC(C/C=C(NC(=O)c5coc(-c6ccnc(NCC7CC7)c6)n5)\C(=N/N)C(F)F)CC3)C4)c21.
What is the InChIKey of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is LWEZYBIRUHPKLH-FHTHSKHQSA-N. The full InChI is InChI=1S/C46H57F2N11O5/c1-56-40-32(3-2-4-35(40)59(45(56)63)36-13-14-38(60)54-43(36)62)24-57-19-16-46(17-20-57)26-58(27-46)23-30-9-5-28(6-10-30)11-12-33(39(55-49)41(47)48)52-42(61)34-25-64-44(53-34)31-15-18-50-37(21-31)51-22-29-7-8-29/h2-4,12,15,18,21,25,28-30,36,41H,5-11,13-14,16-17,19-20,22-24,26-27,49H2,1H3,(H,50,51)(H,52,61)(H,54,60,62)/b33-12+,55-39+.
What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide?
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 882.03 g/mol, XLogP of 5.18, 15 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-[(E,4E)-1-[4-[[7-[[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]methyl]-2,7-diazaspiro[3.5]nonan-2-yl]methyl]cyclohexyl]-5,5-difluoro-4-hydrazinylidenepent-2-en-3-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 166800666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).