8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate

C127H142IN26O17- — CID 157382237

About 8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate

8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (PubChem CID 157382237) has the molecular formula C127H142IN26O17- and a molecular weight of 2431.60 g/mol. Its IUPAC name is 8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

Molecular Properties

• Compound Name: 8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
• PubChem CID: 157382237
• Molecular Formula: C127H142IN26O17-
• Molecular Weight: 2431.60 g/mol
• Exact Mass: 2430.01
• IUPAC Name: 8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate
• SMILES: CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CCOC[C@H]4OC)c4ncccc34)nn12.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn([C@H]4CCOC[C@@H]4OC)c4ncccc34)nn12.CO[C@@H]1COCC[C@H]1n1cc(-c2cc(N(C)Cc3ccccc3)c3ncc(C(=O)O)n3n2)c2cccnc21.CO[C@H]1CC[C@@H]1C[I-]N.CO[C@H]1CC[C@@H]1NC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOC[C@H]4OC)c4ncccc34)nn12
• InChI: InChI=1S/C33H37N7O4.2C30H32N6O4.C28H28N6O4.C6H13INO/c1-38(18-21-8-5-4-6-9-21)27-16-25(37-40-28(17-35-32(27)40)33(41)36-24-11-12-29(24)42-2)23-19-39(31-22(23)10-7-14-34-31)26-13-15-44-20-30(26)43-3;2*1-4-40-30(37)26-16-32-29-25(34(2)17-20-9-6-5-7-10-20)15-23(33-36(26)29)22-18-35(28-21(22)11-8-13-31-28)24-12-14-39-19-27(24)38-3;1-32(15-18-7-4-3-5-8-18)23-13-21(31-34-24(28(35)36)14-30-27(23)34)20-16-33(26-19(20)9-6-11-29-26)22-10-12-38-17-25(22)37-2;1-9-6-3-2-5(6)4-7-8/h4-10,14,16-17,19,24,26,29-30H,11-13,15,18,20H2,1-3H3,(H,36,41);2*5-11,13,15-16,18,24,27H,4,12,14,17,19H2,1-3H3;3-9,11,13-14,16,22,25H,10,12,15,17H2,1-2H3,(H,35,36);5-6H,2-4,8H2,1H3/q;;;;-1/t24-,26?,29-,30+;2*24-,27-;22-,25-;5-,6+/m01011/s1
• InChIKey: FZFUNVAGLQDUQC-PRKREKQQSA-N
• XLogP: 14.77
• TPSA: 442.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 41
• Rotatable Bonds: 35
• Heavy Atoms: 171
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2431.60
LogP ≤ 5	14.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	41

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?

The IUPAC name of 8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate (CID 157382237) is 8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate.

What is the SMILES notation for 8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?

The canonical SMILES for 8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn([C@@H]4CCOC[C@H]4OC)c4ncccc34)nn12.CCOC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn([C@H]4CCOC[C@@H]4OC)c4ncccc34)nn12.CO[C@@H]1COCC[C@H]1n1cc(-c2cc(N(C)Cc3ccccc3)c3ncc(C(=O)O)n3n2)c2cccnc21.CO[C@H]1CC[C@@H]1C[I-]N.CO[C@H]1CC[C@@H]1NC(=O)c1cnc2c(N(C)Cc3ccccc3)cc(-c3cn(C4CCOC[C@H]4OC)c4ncccc34)nn12.

What is the InChIKey of 8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?

The InChIKey is FZFUNVAGLQDUQC-PRKREKQQSA-N. The full InChI is InChI=1S/C33H37N7O4.2C30H32N6O4.C28H28N6O4.C6H13INO/c1-38(18-21-8-5-4-6-9-21)27-16-25(37-40-28(17-35-32(27)40)33(41)36-24-11-12-29(24)42-2)23-19-39(31-22(23)10-7-14-34-31)26-13-15-44-20-30(26)43-3;2*1-4-40-30(37)26-16-32-29-25(34(2)17-20-9-6-5-7-10-20)15-23(33-36(26)29)22-18-35(28-21(22)11-8-13-31-28)24-12-14-39-19-27(24)38-3;1-32(15-18-7-4-3-5-8-18)23-13-21(31-34-24(28(35)36)14-30-27(23)34)20-16-33(26-19(20)9-6-11-29-26)22-10-12-38-17-25(22)37-2;1-9-6-3-2-5(6)4-7-8/h4-10,14,16-17,19,24,26,29-30H,11-13,15,18,20H2,1-3H3,(H,36,41);2*5-11,13,15-16,18,24,27H,4,12,14,17,19H2,1-3H3;3-9,11,13-14,16,22,25H,10,12,15,17H2,1-2H3,(H,35,36);5-6H,2-4,8H2,1H3/q;;;;-1/t24-,26?,29-,30+;2*24-,27-;22-,25-;5-,6+/m01011/s1.

What are the key properties of 8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate?

8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate has a molecular weight of 2431.60 g/mol, XLogP of 14.77, 35 rotatable bonds, 3 hydrogen bond donors, and 41 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[benzyl(methyl)amino]-N-[(1S,2S)-2-methoxycyclobutyl]-6-[1-[(3S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxamide;8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylic acid;cis-(1S,2S)-1-(aminoiodanuidylmethyl)-2-methoxycyclobutane;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3S,4R)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate;ethyl 8-[benzyl(methyl)amino]-6-[1-[(3R,4S)-3-methoxyoxan-4-yl]pyrrolo[2,3-b]pyridin-3-yl]imidazo[1,2-b]pyridazine-3-carboxylate is sourced from PubChem (CID 157382237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).