tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C37H46N14O6 — CID 160527620

About tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 160527620) has the molecular formula C37H46N14O6 and a molecular weight of 782.87 g/mol. Its IUPAC name is tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 160527620
• Molecular Formula: C37H46N14O6
• Molecular Weight: 782.87 g/mol
• Exact Mass: 782.37
• IUPAC Name: tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: Cc1noc(-c2cc3c(N[C@@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4C)c(C(N)=O)cnn3c2)n1.Cc1noc(-c2cc3c(N[C@@H]4CNC[C@@H]4C)c(C(N)=O)cnn3c2)n1
• InChI: InChI=1S/C21H27N7O4.C16H19N7O2/c1-11-8-27(20(30)31-21(3,4)5)10-15(11)25-17-14(18(22)29)7-23-28-9-13(6-16(17)28)19-24-12(2)26-32-19;1-8-4-18-6-12(8)21-14-11(15(17)24)5-19-23-7-10(3-13(14)23)16-20-9(2)22-25-16/h6-7,9,11,15,25H,8,10H2,1-5H3,(H2,22,29);3,5,7-8,12,18,21H,4,6H2,1-2H3,(H2,17,24)/t11-,15+;8-,12+/m00/s1
• InChIKey: QVCPVCGMOBZBST-RYTNOFKRSA-N
• XLogP: 3.27
• TPSA: 264.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	782.87
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 160527620) is tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is Cc1noc(-c2cc3c(N[C@@H]4CN(C(=O)OC(C)(C)C)C[C@@H]4C)c(C(N)=O)cnn3c2)n1.Cc1noc(-c2cc3c(N[C@@H]4CNC[C@@H]4C)c(C(N)=O)cnn3c2)n1.

What is the InChIKey of tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is QVCPVCGMOBZBST-RYTNOFKRSA-N. The full InChI is InChI=1S/C21H27N7O4.C16H19N7O2/c1-11-8-27(20(30)31-21(3,4)5)10-15(11)25-17-14(18(22)29)7-23-28-9-13(6-16(17)28)19-24-12(2)26-32-19;1-8-4-18-6-12(8)21-14-11(15(17)24)5-19-23-7-10(3-13(14)23)16-20-9(2)22-25-16/h6-7,9,11,15,25H,8,10H2,1-5H3,(H2,22,29);3,5,7-8,12,18,21H,4,6H2,1-2H3,(H2,17,24)/t11-,15+;8-,12+/m00/s1.

What are the key properties of tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 782.87 g/mol, XLogP of 3.27, 8 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S,4S)-3-[[3-carbamoyl-6-(3-methyl-1,2,4-oxadiazol-5-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-4-methylpyrrolidine-1-carboxylate;6-(3-methyl-1,2,4-oxadiazol-5-yl)-4-[[(3S,4S)-4-methylpyrrolidin-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 160527620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).