[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C47H50FN11O7 — CID 163221825

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CCCN4CCN(C(=O)c5cccc(C(=O)NC6CCC(=O)NC6=O)c5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C47H50FN11O7/c48-34-10-12-35(13-11-34)52-45(63)41(30-6-2-1-3-7-30)66-47(65)40-42(49)50-28-38(53-40)33-27-51-59(29-33)36-16-20-56(21-17-36)18-5-19-57-22-24-58(25-23-57)46(64)32-9-4-8-31(26-32)43(61)54-37-14-15-39(60)55-44(37)62/h1-4,6-13,26-29,36-37,41H,5,14-25H2,(H2,49,50)(H,52,63)(H,54,61)(H,55,60,62)/t37?,41-/m1/s1
InChIKeyLYSXFGAOBDCBFY-LSBRRTLXSA-N
MW899.99 g/mol
LogP3.62
Rot. Bonds14

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221825) has the molecular formula C47H50FN11O7 and a molecular weight of 899.99 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]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-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221825
Molecular FormulaC47H50FN11O7
Molecular Weight899.99 g/mol
Exact Mass899.39
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CCCN4CCN(C(=O)c5cccc(C(=O)NC6CCC(=O)NC6=O)c5)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C47H50FN11O7/c48-34-10-12-35(13-11-34)52-45(63)41(30-6-2-1-3-7-30)66-47(65)40-42(49)50-28-38(53-40)33-27-51-59(29-33)36-16-20-56(21-17-36)18-5-19-57-22-24-58(25-23-57)46(64)32-9-4-8-31(26-32)43(61)54-37-14-15-39(60)55-44(37)62/h1-4,6-13,26-29,36-37,41H,5,14-25H2,(H2,49,50)(H,52,63)(H,54,61)(H,55,60,62)/t37?,41-/m1/s1
InChIKeyLYSXFGAOBDCBFY-LSBRRTLXSA-N
XLogP3.62
TPSA227.08 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds14
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.99
LogP ≤ 53.62
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-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]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-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]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-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221825) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]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-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]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-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CCCN4CCN(C(=O)c5cccc(C(=O)NC6CCC(=O)NC6=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-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is LYSXFGAOBDCBFY-LSBRRTLXSA-N. The full InChI is InChI=1S/C47H50FN11O7/c48-34-10-12-35(13-11-34)52-45(63)41(30-6-2-1-3-7-30)66-47(65)40-42(49)50-28-38(53-40)33-27-51-59(29-33)36-16-20-56(21-17-36)18-5-19-57-22-24-58(25-23-57)46(64)32-9-4-8-31(26-32)43(61)54-37-14-15-39(60)55-44(37)62/h1-4,6-13,26-29,36-37,41H,5,14-25H2,(H2,49,50)(H,52,63)(H,54,61)(H,55,60,62)/t37?,41-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 899.99 g/mol, XLogP of 3.62, 14 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-[3-[4-[3-[(2,6-dioxopiperidin-3-yl)carbamoyl]benzoyl]piperazin-1-yl]propyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).