[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C54H60FN11O7 — CID 163221798

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(C4CC5(CCN(CC6CCN(C(=O)c7cccc(C(=O)NC8CCC(=O)NC8=O)c7)CC6)CC5)C4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C54H60FN11O7/c55-39-9-11-40(12-10-39)59-51(70)47(35-5-2-1-3-6-35)73-53(72)46-48(56)57-31-44(60-46)38-30-58-66(33-38)41-17-23-64(24-18-41)42-28-54(29-42)19-25-63(26-20-54)32-34-15-21-65(22-16-34)52(71)37-8-4-7-36(27-37)49(68)61-43-13-14-45(67)62-50(43)69/h1-12,27,30-31,33-34,41-43,47H,13-26,28-29,32H2,(H2,56,57)(H,59,70)(H,61,68)(H,62,67,69)/t43?,47-/m1/s1
InChIKeyKSUAXJQXLUQZTO-MNZDJOSWSA-N
MW994.14 g/mol
LogP5.57
Rot. Bonds13

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221798) has the molecular formula C54H60FN11O7 and a molecular weight of 994.14 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]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-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221798
Molecular FormulaC54H60FN11O7
Molecular Weight994.14 g/mol
Exact Mass993.47
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(C4CC5(CCN(CC6CCN(C(=O)c7cccc(C(=O)NC8CCC(=O)NC8=O)c7)CC6)CC5)C4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C54H60FN11O7/c55-39-9-11-40(12-10-39)59-51(70)47(35-5-2-1-3-6-35)73-53(72)46-48(56)57-31-44(60-46)38-30-58-66(33-38)41-17-23-64(24-18-41)42-28-54(29-42)19-25-63(26-20-54)32-34-15-21-65(22-16-34)52(71)37-8-4-7-36(27-37)49(68)61-43-13-14-45(67)62-50(43)69/h1-12,27,30-31,33-34,41-43,47H,13-26,28-29,32H2,(H2,56,57)(H,59,70)(H,61,68)(H,62,67,69)/t43?,47-/m1/s1
InChIKeyKSUAXJQXLUQZTO-MNZDJOSWSA-N
XLogP5.57
TPSA227.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500994.14
LogP ≤ 55.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]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-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221798) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]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-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]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-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(C4CC5(CCN(CC6CCN(C(=O)c7cccc(C(=O)NC8CCC(=O)NC8=O)c7)CC6)CC5)C4)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-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is KSUAXJQXLUQZTO-MNZDJOSWSA-N. The full InChI is InChI=1S/C54H60FN11O7/c55-39-9-11-40(12-10-39)59-51(70)47(35-5-2-1-3-6-35)73-53(72)46-48(56)57-31-44(60-46)38-30-58-66(33-38)41-17-23-64(24-18-41)42-28-54(29-42)19-25-63(26-20-54)32-34-15-21-65(22-16-34)52(71)37-8-4-7-36(27-37)49(68)61-43-13-14-45(67)62-50(43)69/h1-12,27,30-31,33-34,41-43,47H,13-26,28-29,32H2,(H2,56,57)(H,59,70)(H,61,68)(H,62,67,69)/t43?,47-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 994.14 g/mol, XLogP of 5.57, 13 rotatable bonds, 4 hydrogen bond donors, and 14 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-[7-[[1-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperidin-4-yl]methyl]-7-azaspiro[3.5]nonan-2-yl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).