3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C38H39N13O3S — CID 168727131

About 3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 168727131) has the molecular formula C38H39N13O3S and a molecular weight of 757.89 g/mol. Its IUPAC name is 3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• PubChem CID: 168727131
• Molecular Formula: C38H39N13O3S
• Molecular Weight: 757.89 g/mol
• Exact Mass: 757.30
• IUPAC Name: 3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
• SMILES: [C-]#[N+]c1cnn2c(-c3cc(NC)c(-c4nnc(N5CCN(C[C@H]6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)C6)CC5)s4)cn3)ccc2c1
• InChI: InChI=1S/C38H39N13O3S/c1-39-24-16-26-5-6-30(51(26)42-19-24)29-18-28(40-2)27(20-41-29)36-44-45-37(55-36)48-14-12-47(13-15-48)21-23-10-11-49(22-23)25-4-7-31-33(17-25)46(3)38(54)50(31)32-8-9-34(52)43-35(32)53/h4-7,16-20,23,32H,8-15,21-22H2,2-3H3,(H,40,41)(H,43,52,53)/t23-,32?/m1/s1
• InChIKey: BONLWAOPTGGPNG-IYOGPWPASA-N
• XLogP: 3.79
• TPSA: 155.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.89
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The IUPAC name of 3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 168727131) is 3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is [C-]#[N+]c1cnn2c(-c3cc(NC)c(-c4nnc(N5CCN(C[C@H]6CCN(c7ccc8c(c7)n(C)c(=O)n8C7CCC(=O)NC7=O)C6)CC5)s4)cn3)ccc2c1.

What is the InChIKey of 3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

The InChIKey is BONLWAOPTGGPNG-IYOGPWPASA-N. The full InChI is InChI=1S/C38H39N13O3S/c1-39-24-16-26-5-6-30(51(26)42-19-24)29-18-28(40-2)27(20-41-29)36-44-45-37(55-36)48-14-12-47(13-15-48)21-23-10-11-49(22-23)25-4-7-31-33(17-25)46(3)38(54)50(31)32-8-9-34(52)43-35(32)53/h4-7,16-20,23,32H,8-15,21-22H2,2-3H3,(H,40,41)(H,43,52,53)/t23-,32?/m1/s1.

What are the key properties of 3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?

3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 757.89 g/mol, XLogP of 3.79, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[5-[(3R)-3-[[4-[5-[6-(3-isocyanopyrrolo[1,2-b]pyridazin-7-yl)-4-(methylamino)-3-pyridinyl]-1,3,4-thiadiazol-2-yl]piperazin-1-yl]methyl]pyrrolidin-1-yl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 168727131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).