benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide

C34H40Br2N12O4 — CID 158908925

About benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide

benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide (PubChem CID 158908925) has the molecular formula C34H40Br2N12O4 and a molecular weight of 850.64 g/mol. Its IUPAC name is benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide.

Molecular Properties

• Compound Name: benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide
• PubChem CID: 158908925
• Molecular Formula: C34H40Br2N12O4
• Molecular Weight: 850.64 g/mol
• Exact Mass: 848.23
• IUPAC Name: benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide
• SMILES: [2H]C([2H])([2H])C([2H])([2H])[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)nc12.[2H]C([2H])([2H])C([2H])([2H])[C@H]1CNC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)nc12
• InChI: InChI=1S/C21H23BrN6O3.C13H17BrN6O/c1-2-14-9-27(21(30)31-12-13-6-4-3-5-7-13)10-16(14)25-18-15(19(23)29)8-24-28-11-17(22)26-20(18)28;1-2-7-3-16-5-9(7)18-11-8(12(15)21)4-17-20-6-10(14)19-13(11)20/h3-8,11,14,16,25H,2,9-10,12H2,1H3,(H2,23,29);4,6-7,9,16,18H,2-3,5H2,1H3,(H2,15,21)/t14-,16+;7-,9+/m00/s1/i2*1D3,2D2
• InChIKey: JGJYOSCGPGRJBF-JAQCCEMRSA-N
• XLogP: 4.05
• TPSA: 212.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	850.64
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide?

The IUPAC name of benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide (CID 158908925) is benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide.

What is the SMILES notation for benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide?

The canonical SMILES for benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide is [2H]C([2H])([2H])C([2H])([2H])[C@H]1CN(C(=O)OCc2ccccc2)C[C@H]1Nc1c(C(N)=O)cnn2cc(Br)nc12.[2H]C([2H])([2H])C([2H])([2H])[C@H]1CNC[C@H]1Nc1c(C(N)=O)cnn2cc(Br)nc12.

What is the InChIKey of benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide?

The InChIKey is JGJYOSCGPGRJBF-JAQCCEMRSA-N. The full InChI is InChI=1S/C21H23BrN6O3.C13H17BrN6O/c1-2-14-9-27(21(30)31-12-13-6-4-3-5-7-13)10-16(14)25-18-15(19(23)29)8-24-28-11-17(22)26-20(18)28;1-2-7-3-16-5-9(7)18-11-8(12(15)21)4-17-20-6-10(14)19-13(11)20/h3-8,11,14,16,25H,2,9-10,12H2,1H3,(H2,23,29);4,6-7,9,16,18H,2-3,5H2,1H3,(H2,15,21)/t14-,16+;7-,9+/m00/s1/i2*1D3,2D2.

What are the key properties of benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide?

benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide has a molecular weight of 850.64 g/mol, XLogP of 4.05, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (3S,4S)-3-[(2-bromo-7-carbamoylimidazo[1,2-b]pyridazin-8-yl)amino]-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidine-1-carboxylate;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide is sourced from PubChem (CID 158908925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).