tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate

C44H61BrN12O6 — CID 159818683

About tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate

tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate (PubChem CID 159818683) has the molecular formula C44H61BrN12O6 and a molecular weight of 933.95 g/mol. Its IUPAC name is tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate
• PubChem CID: 159818683
• Molecular Formula: C44H61BrN12O6
• Molecular Weight: 933.95 g/mol
• Exact Mass: 932.40
• IUPAC Name: tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate
• SMILES: CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)cc12.CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12
• InChI: InChI=1S/C24H33N7O3.C20H28BrN5O3/c1-6-15-13-30(23(33)34-24(2,3)4)8-7-19(15)28-21-18(22(25)32)11-27-31-14-16(9-20(21)31)17-10-26-29(5)12-17;1-5-12-10-25(19(28)29-20(2,3)4)7-6-15(12)24-17-14(18(22)27)9-23-26-11-13(21)8-16(17)26/h9-12,14-15,19,28H,6-8,13H2,1-5H3,(H2,25,32);8-9,11-12,15,24H,5-7,10H2,1-4H3,(H2,22,27)/t15-,19-;12-,15-/m11/s1
• InChIKey: NLYJONAVJSHGJY-WOHAWYNOSA-N
• XLogP: 6.92
• TPSA: 221.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	933.95
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate?

The IUPAC name of tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate (CID 159818683) is tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate.

What is the SMILES notation for tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate?

The canonical SMILES for tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate is CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(-c3cnn(C)c3)cc12.CC[C@@H]1CN(C(=O)OC(C)(C)C)CC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)cc12.

What is the InChIKey of tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate?

The InChIKey is NLYJONAVJSHGJY-WOHAWYNOSA-N. The full InChI is InChI=1S/C24H33N7O3.C20H28BrN5O3/c1-6-15-13-30(23(33)34-24(2,3)4)8-7-19(15)28-21-18(22(25)32)11-27-31-14-16(9-20(21)31)17-10-26-29(5)12-17;1-5-12-10-25(19(28)29-20(2,3)4)7-6-15(12)24-17-14(18(22)27)9-23-26-11-13(21)8-16(17)26/h9-12,14-15,19,28H,6-8,13H2,1-5H3,(H2,25,32);8-9,11-12,15,24H,5-7,10H2,1-4H3,(H2,22,27)/t15-,19-;12-,15-/m11/s1.

What are the key properties of tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate?

tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate has a molecular weight of 933.95 g/mol, XLogP of 6.92, 9 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3R,4R)-4-[(6-bromo-3-carbamoylpyrrolo[1,2-b]pyridazin-4-yl)amino]-3-ethylpiperidine-1-carboxylate;tert-butyl (3R,4R)-4-[[3-carbamoyl-6-(1-methylpyrazol-4-yl)pyrrolo[1,2-b]pyridazin-4-yl]amino]-3-ethylpiperidine-1-carboxylate is sourced from PubChem (CID 159818683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).