2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide

C55H51F2N11O7 — CID 177374593

IUPAC2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2cnc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)cc3)nc2)CC1
InChIInChI=1S/C55H51F2N11O7/c1-30-49(31(2)75-63-30)34-14-17-43-42(24-34)62-52(44-8-5-9-48(71)66(44)37-15-16-39(56)40(57)25-37)67(43)36-20-22-65(23-21-36)29-46(69)61-35-27-59-51(60-28-35)33-12-10-32(11-13-33)26-58-41-7-4-6-38-50(41)55(74)68(53(38)72)45-18-19-47(70)64(3)54(45)73/h4,6-7,10-17,24-25,27-28,36,44-45,58H,5,8-9,18-23,26,29H2,1-3H3,(H,61,69)/t44-,45?/m0/s1
InChIKeyBZCHMQLAUVHTNM-RQVKAFHBSA-N
MW1016.08 g/mol
LogP7.93
Rot. Bonds12

About 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide

2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide (PubChem CID 177374593) has the molecular formula C55H51F2N11O7 and a molecular weight of 1016.08 g/mol. Its IUPAC name is 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide.

Molecular Properties

Compound Name2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide
PubChem CID177374593
Molecular FormulaC55H51F2N11O7
Molecular Weight1016.08 g/mol
Exact Mass1015.39
IUPAC Name2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2cnc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)cc3)nc2)CC1
InChIInChI=1S/C55H51F2N11O7/c1-30-49(31(2)75-63-30)34-14-17-43-42(24-34)62-52(44-8-5-9-48(71)66(44)37-15-16-39(56)40(57)25-37)67(43)36-20-22-65(23-21-36)29-46(69)61-35-27-59-51(60-28-35)33-12-10-32(11-13-33)26-58-41-7-4-6-38-50(41)55(74)68(53(38)72)45-18-19-47(70)64(3)54(45)73/h4,6-7,10-17,24-25,27-28,36,44-45,58H,5,8-9,18-23,26,29H2,1-3H3,(H,61,69)/t44-,45?/m0/s1
InChIKeyBZCHMQLAUVHTNM-RQVKAFHBSA-N
XLogP7.93
TPSA209.07 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001016.08
LogP ≤ 57.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide?
The IUPAC name of 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide (CID 177374593) is 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide.
What is the SMILES notation for 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide?
The canonical SMILES for 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2cnc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)cc3)nc2)CC1.
What is the InChIKey of 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide?
The InChIKey is BZCHMQLAUVHTNM-RQVKAFHBSA-N. The full InChI is InChI=1S/C55H51F2N11O7/c1-30-49(31(2)75-63-30)34-14-17-43-42(24-34)62-52(44-8-5-9-48(71)66(44)37-15-16-39(56)40(57)25-37)67(43)36-20-22-65(23-21-36)29-46(69)61-35-27-59-51(60-28-35)33-12-10-32(11-13-33)26-58-41-7-4-6-38-50(41)55(74)68(53(38)72)45-18-19-47(70)64(3)54(45)73/h4,6-7,10-17,24-25,27-28,36,44-45,58H,5,8-9,18-23,26,29H2,1-3H3,(H,61,69)/t44-,45?/m0/s1.
What are the key properties of 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide?
2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide has a molecular weight of 1016.08 g/mol, XLogP of 7.93, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[(2S)-1-(3,4-difluorophenyl)-6-oxopiperidin-2-yl]-5-(3,5-dimethyl-1,2-oxazol-4-yl)benzimidazol-1-yl]piperidin-1-yl]-N-[2-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]pyrimidin-5-yl]acetamide is sourced from PubChem (CID 177374593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).