[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C47H50FN11O9 — CID 163221741

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CCOC4CCN(C(=O)C5CN(C6=CC(=O)N(C7CCC(=O)NC7=O)C6=O)C5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C47H50FN11O9/c48-31-6-8-32(9-7-31)52-44(63)41(28-4-2-1-3-5-28)68-47(66)40-42(49)50-24-35(53-40)29-23-51-58(27-29)33-12-16-55(17-13-33)20-21-67-34-14-18-56(19-15-34)45(64)30-25-57(26-30)37-22-39(61)59(46(37)65)36-10-11-38(60)54-43(36)62/h1-9,22-24,27,30,33-34,36,41H,10-21,25-26H2,(H2,49,50)(H,52,63)(H,54,60,62)/t36?,41-/m1/s1
InChIKeyJMLSIAHCUVLCSU-ZGDHABLHSA-N
MW931.98 g/mol
LogP2.23
Rot. Bonds14

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221741) has the molecular formula C47H50FN11O9 and a molecular weight of 931.98 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.

Molecular Properties

Compound Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221741
Molecular FormulaC47H50FN11O9
Molecular Weight931.98 g/mol
Exact Mass931.38
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CCOC4CCN(C(=O)C5CN(C6=CC(=O)N(C7CCC(=O)NC7=O)C6=O)C5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C47H50FN11O9/c48-31-6-8-32(9-7-31)52-44(63)41(28-4-2-1-3-5-28)68-47(66)40-42(49)50-24-35(53-40)29-23-51-58(27-29)33-12-16-55(17-13-33)20-21-67-34-14-18-56(19-15-34)45(64)30-25-57(26-30)37-22-39(61)59(46(37)65)36-10-11-38(60)54-43(36)62/h1-9,22-24,27,30,33-34,36,41H,10-21,25-26H2,(H2,49,50)(H,52,63)(H,54,60,62)/t36?,41-/m1/s1
InChIKeyJMLSIAHCUVLCSU-ZGDHABLHSA-N
XLogP2.23
TPSA244.59 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds14
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500931.98
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221741) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate.
What is the SMILES notation for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The canonical SMILES for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CCOC4CCN(C(=O)C5CN(C6=CC(=O)N(C7CCC(=O)NC7=O)C6=O)C5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is JMLSIAHCUVLCSU-ZGDHABLHSA-N. The full InChI is InChI=1S/C47H50FN11O9/c48-31-6-8-32(9-7-31)52-44(63)41(28-4-2-1-3-5-28)68-47(66)40-42(49)50-24-35(53-40)29-23-51-58(27-29)33-12-16-55(17-13-33)20-21-67-34-14-18-56(19-15-34)45(64)30-25-57(26-30)37-22-39(61)59(46(37)65)36-10-11-38(60)54-43(36)62/h1-9,22-24,27,30,33-34,36,41H,10-21,25-26H2,(H2,49,50)(H,52,63)(H,54,60,62)/t36?,41-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 931.98 g/mol, XLogP of 2.23, 14 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[2-[1-[1-[1-(2,6-dioxopiperidin-3-yl)-2,5-dioxopyrrol-3-yl]azetidine-3-carbonyl]piperidin-4-yl]oxyethyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).