2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

C48H55F2N11O6 — CID 158273329

IUPAC2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCN(CC1CCN(CCC#Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CC1)C(=O)C1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C48H55F2N11O6/c1-57(26-31-17-21-59(22-18-31)20-4-3-5-29-8-13-37-39(23-29)58(2)48(66)61(37)38-14-15-41(62)55-45(38)64)47(65)32-9-11-34(12-10-32)60-27-35(42(56-60)43(49)50)53-44(63)36-28-67-46(54-36)33-16-19-51-40(24-33)52-25-30-6-7-30/h8,13,16,19,23-24,27-28,30-32,34,38,43H,4,6-7,9-12,14-15,17-18,20-22,25-26H2,1-2H3,(H,51,52)(H,53,63)(H,55,62,64)
InChIKeyGJHUQOSRXHILOG-UHFFFAOYSA-N
MW920.03 g/mol
LogP5.92
Rot. Bonds14

About 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide

2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (PubChem CID 158273329) has the molecular formula C48H55F2N11O6 and a molecular weight of 920.03 g/mol. Its IUPAC name is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide.

Molecular Properties

Compound Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
PubChem CID158273329
Molecular FormulaC48H55F2N11O6
Molecular Weight920.03 g/mol
Exact Mass919.43
IUPAC Name2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide
SMILESCN(CC1CCN(CCC#Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CC1)C(=O)C1CCC(n2cc(NC(=O)c3coc(-c4ccnc(NCC5CC5)c4)n3)c(C(F)F)n2)CC1
InChIInChI=1S/C48H55F2N11O6/c1-57(26-31-17-21-59(22-18-31)20-4-3-5-29-8-13-37-39(23-29)58(2)48(66)61(37)38-14-15-41(62)55-45(38)64)47(65)32-9-11-34(12-10-32)60-27-35(42(56-60)43(49)50)53-44(63)36-28-67-46(54-36)33-16-19-51-40(24-33)52-25-30-6-7-30/h8,13,16,19,23-24,27-28,30-32,34,38,43H,4,6-7,9-12,14-15,17-18,20-22,25-26H2,1-2H3,(H,51,52)(H,53,63)(H,55,62,64)
InChIKeyGJHUQOSRXHILOG-UHFFFAOYSA-N
XLogP5.92
TPSA194.52 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500920.03
LogP ≤ 55.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]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-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The IUPAC name of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide (CID 158273329) is 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]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-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The canonical SMILES for 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is CN(CC1CCN(CCC#Cc2ccc3c(c2)n(C)c(=O)n3C2CCC(=O)NC2=O)CC1)C(=O)C1CCC(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-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
The InChIKey is GJHUQOSRXHILOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H55F2N11O6/c1-57(26-31-17-21-59(22-18-31)20-4-3-5-29-8-13-37-39(23-29)58(2)48(66)61(37)38-14-15-41(62)55-45(38)64)47(65)32-9-11-34(12-10-32)60-27-35(42(56-60)43(49)50)53-44(63)36-28-67-46(54-36)33-16-19-51-40(24-33)52-25-30-6-7-30/h8,13,16,19,23-24,27-28,30-32,34,38,43H,4,6-7,9-12,14-15,17-18,20-22,25-26H2,1-2H3,(H,51,52)(H,53,63)(H,55,62,64).
What are the key properties of 2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide?
2-[2-(cyclopropylmethylamino)-4-pyridinyl]-N-[3-(difluoromethyl)-1-[4-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide has a molecular weight of 920.03 g/mol, XLogP of 5.92, 14 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-[[1-[4-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-5-yl]but-3-ynyl]piperidin-4-yl]methyl-methylcarbamoyl]cyclohexyl]pyrazol-4-yl]-1,3-oxazole-4-carboxamide is sourced from PubChem (CID 158273329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).