6-[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]pyridazine-3-carboxamide

C55H59FN12O6S — CID 167308722

IUPAC6-[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]pyridazine-3-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)nn8)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1N
InChIInChI=1S/C55H59FN12O6S/c1-33-50(57)55(32-74-33)17-23-67(24-18-55)47-29-59-49(30-58-47)75-40-4-2-3-38(27-40)61-51(70)36-6-10-45(42(56)26-36)66-21-15-39(16-22-66)65-19-13-35(14-20-65)43-8-9-44(64-63-43)52(71)60-28-34-5-7-41-37(25-34)31-68(54(41)73)46-11-12-48(69)62-53(46)72/h2-10,13,25-27,29-30,33,39,46,50H,11-12,14-24,28,31-32,57H2,1H3,(H,60,71)(H,61,70)(H,62,69,72)/t33-,46?,50+/m0/s1
InChIKeyPRKCFUSXSIOMEY-WKXHTAIOSA-N
MW1035.22 g/mol
LogP5.59
Rot. Bonds12

About 6-[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]pyridazine-3-carboxamide

6-[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]pyridazine-3-carboxamide (PubChem CID 167308722) has the molecular formula C55H59FN12O6S and a molecular weight of 1035.22 g/mol. Its IUPAC name is 6-[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]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[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]pyridazine-3-carboxamide
PubChem CID167308722
Molecular FormulaC55H59FN12O6S
Molecular Weight1035.22 g/mol
Exact Mass1034.44
IUPAC Name6-[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]pyridazine-3-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)nn8)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1N
InChIInChI=1S/C55H59FN12O6S/c1-33-50(57)55(32-74-33)17-23-67(24-18-55)47-29-59-49(30-58-47)75-40-4-2-3-38(27-40)61-51(70)36-6-10-45(42(56)26-36)66-21-15-39(16-22-66)65-19-13-35(14-20-65)43-8-9-44(64-63-43)52(71)60-28-34-5-7-41-37(25-34)31-68(54(41)73)46-11-12-48(69)62-53(46)72/h2-10,13,25-27,29-30,33,39,46,50H,11-12,14-24,28,31-32,57H2,1H3,(H,60,71)(H,61,70)(H,62,69,72)/t33-,46?,50+/m0/s1
InChIKeyPRKCFUSXSIOMEY-WKXHTAIOSA-N
XLogP5.59
TPSA221.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001035.22
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-[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]pyridazine-3-carboxamide 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 6-[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]pyridazine-3-carboxamide?
The IUPAC name of 6-[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]pyridazine-3-carboxamide (CID 167308722) is 6-[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]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[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]pyridazine-3-carboxamide?
The canonical SMILES for 6-[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]pyridazine-3-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)nn8)CC7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1N.
What is the InChIKey of 6-[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]pyridazine-3-carboxamide?
The InChIKey is PRKCFUSXSIOMEY-WKXHTAIOSA-N. The full InChI is InChI=1S/C55H59FN12O6S/c1-33-50(57)55(32-74-33)17-23-67(24-18-55)47-29-59-49(30-58-47)75-40-4-2-3-38(27-40)61-51(70)36-6-10-45(42(56)26-36)66-21-15-39(16-22-66)65-19-13-35(14-20-65)43-8-9-44(64-63-43)52(71)60-28-34-5-7-41-37(25-34)31-68(54(41)73)46-11-12-48(69)62-53(46)72/h2-10,13,25-27,29-30,33,39,46,50H,11-12,14-24,28,31-32,57H2,1H3,(H,60,71)(H,61,70)(H,62,69,72)/t33-,46?,50+/m0/s1.
What are the key properties of 6-[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]pyridazine-3-carboxamide?
6-[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]pyridazine-3-carboxamide has a molecular weight of 1035.22 g/mol, XLogP of 5.59, 12 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[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]pyridazine-3-carboxamide is sourced from PubChem (CID 167308722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).