5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide

C56H59F2N11O6S — CID 167308526

IUPAC5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CC=C(c8ccc(C(=O)NCc9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)nc8F)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1N
InChIInChI=1S/C56H59F2N11O6S/c1-33-50(59)56(32-75-33)17-23-68(24-18-56)47-29-61-49(30-60-47)76-40-4-2-3-38(27-40)63-52(71)36-6-10-45(43(57)26-36)67-21-15-39(16-22-67)66-19-13-35(14-20-66)41-8-9-44(64-51(41)58)53(72)62-28-34-5-7-42-37(25-34)31-69(55(42)74)46-11-12-48(70)65-54(46)73/h2-10,13,25-27,29-30,33,39,46,50H,11-12,14-24,28,31-32,59H2,1H3,(H,62,72)(H,63,71)(H,65,70,73)/t33-,46?,50+/m0/s1
InChIKeyJDRVXCIBLUMORG-WKXHTAIOSA-N
MW1052.22 g/mol
LogP6.34
Rot. Bonds12

About 5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide

5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide (PubChem CID 167308526) has the molecular formula C56H59F2N11O6S and a molecular weight of 1052.22 g/mol. Its IUPAC name is 5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide.

Molecular Properties

Compound Name5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide
PubChem CID167308526
Molecular FormulaC56H59F2N11O6S
Molecular Weight1052.22 g/mol
Exact Mass1051.43
IUPAC Name5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CC=C(c8ccc(C(=O)NCc9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)nc8F)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1N
InChIInChI=1S/C56H59F2N11O6S/c1-33-50(59)56(32-75-33)17-23-68(24-18-56)47-29-61-49(30-60-47)76-40-4-2-3-38(27-40)63-52(71)36-6-10-45(43(57)26-36)67-21-15-39(16-22-67)66-19-13-35(14-20-66)41-8-9-44(64-51(41)58)53(72)62-28-34-5-7-42-37(25-34)31-69(55(42)74)46-11-12-48(70)65-54(46)73/h2-10,13,25-27,29-30,33,39,46,50H,11-12,14-24,28,31-32,59H2,1H3,(H,62,72)(H,63,71)(H,65,70,73)/t33-,46?,50+/m0/s1
InChIKeyJDRVXCIBLUMORG-WKXHTAIOSA-N
XLogP6.34
TPSA208.32 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001052.22
LogP ≤ 56.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide?
The IUPAC name of 5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide (CID 167308526) is 5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide.
What is the SMILES notation for 5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide?
The canonical SMILES for 5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCC(N7CC=C(c8ccc(C(=O)NCc9ccc%10c(c9)CN(C9CCC(=O)NC9=O)C%10=O)nc8F)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1N.
What is the InChIKey of 5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide?
The InChIKey is JDRVXCIBLUMORG-WKXHTAIOSA-N. The full InChI is InChI=1S/C56H59F2N11O6S/c1-33-50(59)56(32-75-33)17-23-68(24-18-56)47-29-61-49(30-60-47)76-40-4-2-3-38(27-40)63-52(71)36-6-10-45(43(57)26-36)67-21-15-39(16-22-67)66-19-13-35(14-20-66)41-8-9-44(64-51(41)58)53(72)62-28-34-5-7-42-37(25-34)31-69(55(42)74)46-11-12-48(70)65-54(46)73/h2-10,13,25-27,29-30,33,39,46,50H,11-12,14-24,28,31-32,59H2,1H3,(H,62,72)(H,63,71)(H,65,70,73)/t33-,46?,50+/m0/s1.
What are the key properties of 5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide?
5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide has a molecular weight of 1052.22 g/mol, XLogP of 6.34, 12 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[1-[4-[[3-[5-[(3S,4S)-4-amino-3-methyl-2-oxa-8-azaspiro[4.5]decan-8-yl]pyrazin-2-yl]sulfanylphenyl]carbamoyl]-2-fluorophenyl]piperidin-4-yl]-3,6-dihydro-2H-pyridin-4-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-6-fluoropyridine-2-carboxamide is sourced from PubChem (CID 167308526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).