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

C55H50F2N10O7 — CID 177374590

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-(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)NC4=O)C5=O)cc3)nc2)CC1
InChIInChI=1S/C55H50F2N10O7/c1-30-50(31(2)74-63-30)34-13-18-44-43(25-34)61-52(45-7-4-8-49(70)65(45)37-15-16-39(56)40(57)26-37)66(44)36-21-23-64(24-22-36)29-48(69)60-35-14-17-41(59-28-35)33-11-9-32(10-12-33)27-58-42-6-3-5-38-51(42)55(73)67(54(38)72)46-19-20-47(68)62-53(46)71/h3,5-6,9-18,25-26,28,36,45-46,58H,4,7-8,19-24,27,29H2,1-2H3,(H,60,69)(H,62,68,71)/t45-,46?/m0/s1
InChIKeyYWABPMVYDRUUHI-QNEOAKRWSA-N
MW1001.06 g/mol
LogP8.20
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-(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide (PubChem CID 177374590) has the molecular formula C55H50F2N10O7 and a molecular weight of 1001.06 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-(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide
PubChem CID177374590
Molecular FormulaC55H50F2N10O7
Molecular Weight1001.06 g/mol
Exact Mass1000.38
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-(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)NC4=O)C5=O)cc3)nc2)CC1
InChIInChI=1S/C55H50F2N10O7/c1-30-50(31(2)74-63-30)34-13-18-44-43(25-34)61-52(45-7-4-8-49(70)65(45)37-15-16-39(56)40(57)26-37)66(44)36-21-23-64(24-22-36)29-48(69)60-35-14-17-41(59-28-35)33-11-9-32(10-12-33)27-58-42-6-3-5-38-51(42)55(73)67(54(38)72)46-19-20-47(68)62-53(46)71/h3,5-6,9-18,25-26,28,36,45-46,58H,4,7-8,19-24,27,29H2,1-2H3,(H,60,69)(H,62,68,71)/t45-,46?/m0/s1
InChIKeyYWABPMVYDRUUHI-QNEOAKRWSA-N
XLogP8.20
TPSA204.97 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms74
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001001.06
LogP ≤ 58.20
H-Bond Donors ≤ 53
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-(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-(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide (CID 177374590) 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-(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-(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-(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)NC4=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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide?
The InChIKey is YWABPMVYDRUUHI-QNEOAKRWSA-N. The full InChI is InChI=1S/C55H50F2N10O7/c1-30-50(31(2)74-63-30)34-13-18-44-43(25-34)61-52(45-7-4-8-49(70)65(45)37-15-16-39(56)40(57)26-37)66(44)36-21-23-64(24-22-36)29-48(69)60-35-14-17-41(59-28-35)33-11-9-32(10-12-33)27-58-42-6-3-5-38-51(42)55(73)67(54(38)72)46-19-20-47(68)62-53(46)71/h3,5-6,9-18,25-26,28,36,45-46,58H,4,7-8,19-24,27,29H2,1-2H3,(H,60,69)(H,62,68,71)/t45-,46?/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-(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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide has a molecular weight of 1001.06 g/mol, XLogP of 8.20, 12 rotatable bonds, 3 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-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]methyl]phenyl]-3-pyridinyl]acetamide is sourced from PubChem (CID 177374590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).