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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide

C56H52F2N10O7 — CID 177374592

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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2ccc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)cc3)nc2)CC1
InChIInChI=1S/C56H52F2N10O7/c1-31-51(32(2)75-63-31)35-14-19-45-44(26-35)62-53(46-8-5-9-50(71)66(46)38-16-17-40(57)41(58)27-38)67(45)37-22-24-65(25-23-37)30-48(69)61-36-15-18-42(60-29-36)34-12-10-33(11-13-34)28-59-43-7-4-6-39-52(43)56(74)68(54(39)72)47-20-21-49(70)64(3)55(47)73/h4,6-7,10-19,26-27,29,37,46-47,59H,5,8-9,20-25,28,30H2,1-3H3,(H,61,69)/t46-,47?/m0/s1
InChIKeyNMOOMEPDHZVWFQ-XTCXTYGJSA-N
MW1015.09 g/mol
LogP8.54
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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide (PubChem CID 177374592) has the molecular formula C56H52F2N10O7 and a molecular weight of 1015.09 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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide
PubChem CID177374592
Molecular FormulaC56H52F2N10O7
Molecular Weight1015.09 g/mol
Exact Mass1014.40
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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide
SMILESCc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2ccc(-c3ccc(CNc4cccc5c4C(=O)N(C4CCC(=O)N(C)C4=O)C5=O)cc3)nc2)CC1
InChIInChI=1S/C56H52F2N10O7/c1-31-51(32(2)75-63-31)35-14-19-45-44(26-35)62-53(46-8-5-9-50(71)66(46)38-16-17-40(57)41(58)27-38)67(45)37-22-24-65(25-23-37)30-48(69)61-36-15-18-42(60-29-36)34-12-10-33(11-13-34)28-59-43-7-4-6-39-52(43)56(74)68(54(39)72)47-20-21-49(70)64(3)55(47)73/h4,6-7,10-19,26-27,29,37,46-47,59H,5,8-9,20-25,28,30H2,1-3H3,(H,61,69)/t46-,47?/m0/s1
InChIKeyNMOOMEPDHZVWFQ-XTCXTYGJSA-N
XLogP8.54
TPSA196.18 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001015.09
LogP ≤ 58.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide (CID 177374592) 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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide is Cc1noc(C)c1-c1ccc2c(c1)nc([C@@H]1CCCC(=O)N1c1ccc(F)c(F)c1)n2C1CCN(CC(=O)Nc2ccc(-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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide?
The InChIKey is NMOOMEPDHZVWFQ-XTCXTYGJSA-N. The full InChI is InChI=1S/C56H52F2N10O7/c1-31-51(32(2)75-63-31)35-14-19-45-44(26-35)62-53(46-8-5-9-50(71)66(46)38-16-17-40(57)41(58)27-38)67(45)37-22-24-65(25-23-37)30-48(69)61-36-15-18-42(60-29-36)34-12-10-33(11-13-34)28-59-43-7-4-6-39-52(43)56(74)68(54(39)72)47-20-21-49(70)64(3)55(47)73/h4,6-7,10-19,26-27,29,37,46-47,59H,5,8-9,20-25,28,30H2,1-3H3,(H,61,69)/t46-,47?/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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide has a molecular weight of 1015.09 g/mol, XLogP of 8.54, 12 rotatable bonds, 2 hydrogen bond donors, and 13 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-[6-[4-[[[2-(1-methyl-2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 177374592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).