4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

C96H104F2N38O5 — CID 158346633

About 4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide

4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (PubChem CID 158346633) has the molecular formula C96H104F2N38O5 and a molecular weight of 1908.14 g/mol. Its IUPAC name is 4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

Molecular Properties

• Compound Name: 4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
• PubChem CID: 158346633
• Molecular Formula: C96H104F2N38O5
• Molecular Weight: 1908.14 g/mol
• Exact Mass: 1906.90
• IUPAC Name: 4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide
• SMILES: C[C@@H]1CN(c2ccc(C#N)cn2)CC[C@@H]1Nc1c(C(N)=O)cnn2cccc12.C[C@@H]1CN(c2ccc(C#N)nn2)CC[C@@H]1Nc1c(C(N)=O)cnn2cccc12.N#C/C(N)=C/C=C(\N)N1CCC(Nc2c(C(N)=O)cnn3cccc23)[C@@H](F)C1.N#C/C(N)=C/C=C(\N)N1[C@@H]2CC[C@H]1CC(Nc1c(C(N)=O)cnn3cccc13)C2.N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnn4cccc34)[C@@H](F)C2)nc1
• InChI: InChI=1S/C20H24N8O.C20H21N7O.C19H18FN7O.C19H20N8O.C18H21FN8O/c21-10-12(22)3-6-18(23)28-14-4-5-15(28)9-13(8-14)26-19-16(20(24)29)11-25-27-7-1-2-17(19)27;1-13-12-26(18-5-4-14(9-21)10-23-18)8-6-16(13)25-19-15(20(22)28)11-24-27-7-2-3-17(19)27;20-14-11-26(17-4-3-12(8-21)9-23-17)7-5-15(14)25-18-13(19(22)28)10-24-27-6-1-2-16(18)27;1-12-11-26(17-5-4-13(9-20)24-25-17)8-6-15(12)23-18-14(19(21)28)10-22-27-7-2-3-16(18)27;19-13-10-26(16(22)4-3-11(21)8-20)7-5-14(13)25-17-12(18(23)28)9-24-27-6-1-2-15(17)27/h1-3,6-7,11,13-15,26H,4-5,8-9,22-23H2,(H2,24,29);2-5,7,10-11,13,16,25H,6,8,12H2,1H3,(H2,22,28);1-4,6,9-10,14-15,25H,5,7,11H2,(H2,22,28);2-5,7,10,12,15,23H,6,8,11H2,1H3,(H2,21,28);1-4,6,9,13-14,25H,5,7,10,21-22H2,(H2,23,28)/b12-3-,18-6+;;;;11-3-,16-4+/t13?,14-,15+;13-,16+;14-,15?;12-,15+;13-,14?/m.1010/s1
• InChIKey: GRURRNQYXICCDX-KRZTVPONSA-N
• XLogP: 6.61
• TPSA: 652.89 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 38
• Rotatable Bonds: 22
• Heavy Atoms: 141
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1908.14
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The IUPAC name of 4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide (CID 158346633) is 4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide.

What is the SMILES notation for 4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The canonical SMILES for 4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is C[C@@H]1CN(c2ccc(C#N)cn2)CC[C@@H]1Nc1c(C(N)=O)cnn2cccc12.C[C@@H]1CN(c2ccc(C#N)nn2)CC[C@@H]1Nc1c(C(N)=O)cnn2cccc12.N#C/C(N)=C/C=C(\N)N1CCC(Nc2c(C(N)=O)cnn3cccc23)[C@@H](F)C1.N#C/C(N)=C/C=C(\N)N1[C@@H]2CC[C@H]1CC(Nc1c(C(N)=O)cnn3cccc13)C2.N#Cc1ccc(N2CCC(Nc3c(C(N)=O)cnn4cccc34)[C@@H](F)C2)nc1.

What is the InChIKey of 4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

The InChIKey is GRURRNQYXICCDX-KRZTVPONSA-N. The full InChI is InChI=1S/C20H24N8O.C20H21N7O.C19H18FN7O.C19H20N8O.C18H21FN8O/c21-10-12(22)3-6-18(23)28-14-4-5-15(28)9-13(8-14)26-19-16(20(24)29)11-25-27-7-1-2-17(19)27;1-13-12-26(18-5-4-14(9-21)10-23-18)8-6-16(13)25-19-15(20(22)28)11-24-27-7-2-3-17(19)27;20-14-11-26(17-4-3-12(8-21)9-23-17)7-5-15(14)25-18-13(19(22)28)10-24-27-6-1-2-16(18)27;1-12-11-26(17-5-4-13(9-20)24-25-17)8-6-15(12)23-18-14(19(21)28)10-22-27-7-2-3-16(18)27;19-13-10-26(16(22)4-3-11(21)8-20)7-5-14(13)25-17-12(18(23)28)9-24-27-6-1-2-15(17)27/h1-3,6-7,11,13-15,26H,4-5,8-9,22-23H2,(H2,24,29);2-5,7,10-11,13,16,25H,6,8,12H2,1H3,(H2,22,28);1-4,6,9-10,14-15,25H,5,7,11H2,(H2,22,28);2-5,7,10,12,15,23H,6,8,11H2,1H3,(H2,21,28);1-4,6,9,13-14,25H,5,7,10,21-22H2,(H2,23,28)/b12-3-,18-6+;;;;11-3-,16-4+/t13?,14-,15+;13-,16+;14-,15?;12-,15+;13-,14?/m.1010/s1.

What are the key properties of 4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide?

4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide has a molecular weight of 1908.14 g/mol, XLogP of 6.61, 22 rotatable bonds, 14 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[(3R,4S)-1-(6-cyanopyridazin-3-yl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-(5-cyano-2-pyridinyl)-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3R,4S)-1-(5-cyano-2-pyridinyl)-3-methylpiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(1R,5S)-8-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide;4-[[(3S,4R)-1-[(1E,3Z)-1,4-diamino-4-cyanobuta-1,3-dienyl]-3-fluoropiperidin-4-yl]amino]pyrrolo[1,2-b]pyridazine-3-carboxamide is sourced from PubChem (CID 158346633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).