6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide

C49H51FN12O6S — CID 172514112

IUPAC6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCN(c7ccc(C(=O)NCc8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9)nn7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1N
InChIInChI=1S/C49H51FN12O6S/c1-29-44(51)49(28-68-29)13-15-60(16-14-49)41-25-53-43(26-52-41)69-34-4-2-3-33(23-34)55-45(64)31-7-9-38(36(50)22-31)59-17-19-61(20-18-59)40-11-8-37(57-58-40)46(65)54-24-30-5-6-32-27-62(48(67)35(32)21-30)39-10-12-42(63)56-47(39)66/h2-9,11,21-23,25-26,29,39,44H,10,12-20,24,27-28,51H2,1H3,(H,54,65)(H,55,64)(H,56,63,66)/t29-,39?,44+/m0/s1
InChIKeySNJFJAKFNIJYMQ-QGTSCXJPSA-N
MW955.09 g/mol
LogP4.16
Rot. Bonds11

About 6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide

6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide (PubChem CID 172514112) has the molecular formula C49H51FN12O6S and a molecular weight of 955.09 g/mol. Its IUPAC name is 6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide.

Molecular Properties

Compound Name6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide
PubChem CID172514112
Molecular FormulaC49H51FN12O6S
Molecular Weight955.09 g/mol
Exact Mass954.38
IUPAC Name6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide
SMILESC[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCN(c7ccc(C(=O)NCc8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9)nn7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1N
InChIInChI=1S/C49H51FN12O6S/c1-29-44(51)49(28-68-29)13-15-60(16-14-49)41-25-53-43(26-52-41)69-34-4-2-3-33(23-34)55-45(64)31-7-9-38(36(50)22-31)59-17-19-61(20-18-59)40-11-8-37(57-58-40)46(65)54-24-30-5-6-32-27-62(48(67)35(32)21-30)39-10-12-42(63)56-47(39)66/h2-9,11,21-23,25-26,29,39,44H,10,12-20,24,27-28,51H2,1H3,(H,54,65)(H,55,64)(H,56,63,66)/t29-,39?,44+/m0/s1
InChIKeySNJFJAKFNIJYMQ-QGTSCXJPSA-N
XLogP4.16
TPSA221.21 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms69
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500955.09
LogP ≤ 54.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-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-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide?
The IUPAC name of 6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide (CID 172514112) is 6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide.
What is the SMILES notation for 6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide?
The canonical SMILES for 6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide is C[C@@H]1OCC2(CCN(c3cnc(Sc4cccc(NC(=O)c5ccc(N6CCN(c7ccc(C(=O)NCc8ccc9c(c8)C(=O)N(C8CCC(=O)NC8=O)C9)nn7)CC6)c(F)c5)c4)cn3)CC2)[C@@H]1N.
What is the InChIKey of 6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide?
The InChIKey is SNJFJAKFNIJYMQ-QGTSCXJPSA-N. The full InChI is InChI=1S/C49H51FN12O6S/c1-29-44(51)49(28-68-29)13-15-60(16-14-49)41-25-53-43(26-52-41)69-34-4-2-3-33(23-34)55-45(64)31-7-9-38(36(50)22-31)59-17-19-61(20-18-59)40-11-8-37(57-58-40)46(65)54-24-30-5-6-32-27-62(48(67)35(32)21-30)39-10-12-42(63)56-47(39)66/h2-9,11,21-23,25-26,29,39,44H,10,12-20,24,27-28,51H2,1H3,(H,54,65)(H,55,64)(H,56,63,66)/t29-,39?,44+/m0/s1.
What are the key properties of 6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide?
6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide has a molecular weight of 955.09 g/mol, XLogP of 4.16, 11 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[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]piperazin-1-yl]-N-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]pyridazine-3-carboxamide is sourced from PubChem (CID 172514112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).