[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

C46H45FN10O7 — CID 163221726

IUPAC[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CC4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C46H45FN10O7/c47-30-9-11-31(12-10-30)51-43(60)40(28-5-2-1-3-6-28)64-46(63)39-41(48)49-24-34(52-39)29-23-50-56(26-29)32-17-19-54(20-18-32)25-27-15-21-55(22-16-27)35-8-4-7-33-38(35)45(62)57(44(33)61)36-13-14-37(58)53-42(36)59/h1-12,23-24,26-27,32,36,40H,13-22,25H2,(H2,48,49)(H,51,60)(H,53,58,59)/t36?,40-/m1/s1
InChIKeyIIHYCWMKUZBXCV-CKIGWAMCSA-N
MW868.93 g/mol
LogP4.55
Rot. Bonds11

About [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate

[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (PubChem CID 163221726) has the molecular formula C46H45FN10O7 and a molecular weight of 868.93 g/mol. Its IUPAC name is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
PubChem CID163221726
Molecular FormulaC46H45FN10O7
Molecular Weight868.93 g/mol
Exact Mass868.35
IUPAC Name[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate
SMILESNc1ncc(-c2cnn(C3CCN(CC4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)c2)nc1C(=O)O[C@@H](C(=O)Nc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C46H45FN10O7/c47-30-9-11-31(12-10-30)51-43(60)40(28-5-2-1-3-6-28)64-46(63)39-41(48)49-24-34(52-39)29-23-50-56(26-29)32-17-19-54(20-18-32)25-27-15-21-55(22-16-27)35-8-4-7-33-38(35)45(62)57(44(33)61)36-13-14-37(58)53-42(36)59/h1-12,23-24,26-27,32,36,40H,13-22,25H2,(H2,48,49)(H,51,60)(H,53,58,59)/t36?,40-/m1/s1
InChIKeyIIHYCWMKUZBXCV-CKIGWAMCSA-N
XLogP4.55
TPSA215.05 Ų
H-Bond Donors3
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.93
LogP ≤ 54.55
H-Bond Donors ≤ 53
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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate (CID 163221726) is [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is Nc1ncc(-c2cnn(C3CCN(CC4CCN(c5cccc6c5C(=O)N(C5CCC(=O)NC5=O)C6=O)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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
The InChIKey is IIHYCWMKUZBXCV-CKIGWAMCSA-N. The full InChI is InChI=1S/C46H45FN10O7/c47-30-9-11-31(12-10-30)51-43(60)40(28-5-2-1-3-6-28)64-46(63)39-41(48)49-24-34(52-39)29-23-50-56(26-29)32-17-19-54(20-18-32)25-27-15-21-55(22-16-27)35-8-4-7-33-38(35)45(62)57(44(33)61)36-13-14-37(58)53-42(36)59/h1-12,23-24,26-27,32,36,40H,13-22,25H2,(H2,48,49)(H,51,60)(H,53,58,59)/t36?,40-/m1/s1.
What are the key properties of [(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate?
[(1R)-2-(4-fluoroanilino)-2-oxo-1-phenylethyl] 3-amino-6-[1-[1-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate has a molecular weight of 868.93 g/mol, XLogP of 4.55, 11 rotatable bonds, 3 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-[[1-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]piperidin-4-yl]methyl]piperidin-4-yl]pyrazol-4-yl]pyrazine-2-carboxylate is sourced from PubChem (CID 163221726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).