2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide

C31H37Br2N13O3 — CID 160921544

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

2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;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 160921544) has the molecular formula C31H37Br2N13O3 and a molecular weight of 809.59 g/mol. Its IUPAC name is 2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;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: 2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;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: 160921544
• Molecular Formula: C31H37Br2N13O3
• Molecular Weight: 809.59 g/mol
• Exact Mass: 807.21
• IUPAC Name: 2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;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)C2(C#N)CC2)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/C18H20BrN7O2.C13H17BrN6O/c1-2-10-6-25(17(28)18(9-20)3-4-18)7-12(10)23-14-11(15(21)27)5-22-26-8-13(19)24-16(14)26;1-2-7-3-16-5-9(7)18-11-8(12(15)21)4-17-20-6-10(14)19-13(11)20/h5,8,10,12,23H,2-4,6-7H2,1H3,(H2,21,27);4,6-7,9,16,18H,2-3,5H2,1H3,(H2,15,21)/t10-,12+;7-,9+/m00/s1/i2*1D3,2D2
• InChIKey: SSCFUCIPPCMNAR-OKQHKRDMSA-N
• XLogP: 2.54
• TPSA: 226.75 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	809.59
LogP ≤ 5	2.54
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;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 2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;2-bromo-8-[[(3S,4S)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide (CID 160921544) is 2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;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 2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;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 2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;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)C2(C#N)CC2)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 2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;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 SSCFUCIPPCMNAR-OKQHKRDMSA-N. The full InChI is InChI=1S/C18H20BrN7O2.C13H17BrN6O/c1-2-10-6-25(17(28)18(9-20)3-4-18)7-12(10)23-14-11(15(21)27)5-22-26-8-13(19)24-16(14)26;1-2-7-3-16-5-9(7)18-11-8(12(15)21)4-17-20-6-10(14)19-13(11)20/h5,8,10,12,23H,2-4,6-7H2,1H3,(H2,21,27);4,6-7,9,16,18H,2-3,5H2,1H3,(H2,15,21)/t10-,12+;7-,9+/m00/s1/i2*1D3,2D2.

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

2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;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 809.59 g/mol, XLogP of 2.54, 11 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-bromo-8-[[(3S,4S)-1-(1-cyanocyclopropanecarbonyl)-4-(1,1,2,2,2-pentadeuterioethyl)pyrrolidin-3-yl]amino]imidazo[1,2-b]pyridazine-7-carboxamide;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 160921544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).