3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C41H42N12O4S — CID 168726917

IUPAC3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[C-]#[N+]c1cnn2c(-c3cc(NC(C)C)c(-c4nnc(N5CCN(C6CCN(C(=O)c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)s4)cn3)ccc2c1
InChIInChI=1S/C41H42N12O4S/c1-24(2)45-32-20-33(34-7-6-29-19-27(42-3)21-44-53(29)34)43-22-31(32)38-47-48-41(58-38)51-16-14-49(15-17-51)28-10-12-50(13-11-28)39(56)25-4-5-26-23-52(40(57)30(26)18-25)35-8-9-36(54)46-37(35)55/h4-7,18-22,24,28,35H,8-17,23H2,1-2H3,(H,43,45)(H,46,54,55)
InChIKeyVRFKWKZFMRUJOI-UHFFFAOYSA-N
MW798.93 g/mol
LogP4.47
Rot. Bonds8

About 3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 168726917) has the molecular formula C41H42N12O4S and a molecular weight of 798.93 g/mol. Its IUPAC name is 3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID168726917
Molecular FormulaC41H42N12O4S
Molecular Weight798.93 g/mol
Exact Mass798.32
IUPAC Name3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILES[C-]#[N+]c1cnn2c(-c3cc(NC(C)C)c(-c4nnc(N5CCN(C6CCN(C(=O)c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)s4)cn3)ccc2c1
InChIInChI=1S/C41H42N12O4S/c1-24(2)45-32-20-33(34-7-6-29-19-27(42-3)21-44-53(29)34)43-22-31(32)38-47-48-41(58-38)51-16-14-49(15-17-51)28-10-12-50(13-11-28)39(56)25-4-5-26-23-52(40(57)30(26)18-25)35-8-9-36(54)46-37(35)55/h4-7,18-22,24,28,35H,8-17,23H2,1-2H3,(H,43,45)(H,46,54,55)
InChIKeyVRFKWKZFMRUJOI-UHFFFAOYSA-N
XLogP4.47
TPSA165.63 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500798.93
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze 3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-5-[[4-[1-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperidine-4-carbonyl]piperazin-1-yl]methyl]isoindole-1,3-dione
CID 168726935
7-[5-[5-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindole-5-carbonyl]-2,8-diazaspiro[3.5]nonan-8-yl]-1,3,4-thiadiazol-2-yl]-4-(methylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 156837066
7-[5-[5-[4-[[1-[1-(2,6-dioxopiperidin-3-yl)-3-methyl-2-oxobenzimidazol-4-yl]piperidin-4-yl]methyl]piperazin-1-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 156836589
3-[6-[4-[1-(4-amino-3-methoxybenzoyl)piperidin-4-yl]piperazin-1-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 170359293
7-[5-[5-(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146441629
7-[5-[5-[(1S,5R)-8-amino-3-azabicyclo[3.2.1]octan-3-yl]-1,3,4-thiadiazol-2-yl]-4-(propan-2-ylamino)-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile;hydrochloride
CID 146441394
7-[4-(propan-2-ylamino)-5-[5-(pyrrolidine-1-carbonyl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146441594
3-[3-oxo-5-[(3S)-3-propan-2-ylpiperazine-1-carbonyl]-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167853809
(2R)-1-[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindole-5-carbonyl]piperidine-2-carboxylic acid
CID 166426031
3-[5-[3-(dimethylamino)piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 167917633
7-[4-[[(1R)-1-cyanoethyl]amino]-5-[5-(4-hydroxy-4-methylpiperidin-1-yl)-1,3,4-thiadiazol-2-yl]-2-pyridinyl]pyrrolo[1,2-b]pyridazine-3-carbonitrile
CID 146441327
[1-[5-[6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazole-2-carbonyl]piperidin-3-yl]carbamic acid
CID 146441485

Frequently Asked Questions

What is the IUPAC name of 3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 168726917) is 3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is [C-]#[N+]c1cnn2c(-c3cc(NC(C)C)c(-c4nnc(N5CCN(C6CCN(C(=O)c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8)CC6)CC5)s4)cn3)ccc2c1.
What is the InChIKey of 3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is VRFKWKZFMRUJOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H42N12O4S/c1-24(2)45-32-20-33(34-7-6-29-19-27(42-3)21-44-53(29)34)43-22-31(32)38-47-48-41(58-38)51-16-14-49(15-17-51)28-10-12-50(13-11-28)39(56)25-4-5-26-23-52(40(57)30(26)18-25)35-8-9-36(54)46-37(35)55/h4-7,18-22,24,28,35H,8-17,23H2,1-2H3,(H,43,45)(H,46,54,55).
What are the key properties of 3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 798.93 g/mol, XLogP of 4.47, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[4-[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(propan-2-ylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]piperidine-1-carbonyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 168726917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).