4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride

C113H135ClF4N30O11S2 — CID 158005003

About 4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride

4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride (PubChem CID 158005003) has the molecular formula C113H135ClF4N30O11S2 and a molecular weight of 2265.10 g/mol. Its IUPAC name is 4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride.

Molecular Properties

• Compound Name: 4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride
• PubChem CID: 158005003
• Molecular Formula: C113H135ClF4N30O11S2
• Molecular Weight: 2265.10 g/mol
• Exact Mass: 2263.00
• IUPAC Name: 4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride
• SMILES: CC(=O)CN.CC(=O)NCC(=S)CC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(N)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(N=C=S)CC1.Cc1nnc(CC2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)o1.Cl
• InChI: InChI=1S/C30H36FN7O3S.C29H33FN8O3.C26H28FN7O2S.C25H30FN7O2.C3H7NO.ClH/c1-18(39)33-15-23(42)11-19-4-6-21(7-5-19)37-25-12-26(27-9-8-22-10-20(13-32)14-36-38(22)27)34-16-24(25)29(40)35-17-28(31)30(2,3)41;1-17-36-37-27(41-17)11-18-4-6-20(7-5-18)35-23-12-24(25-9-8-21-10-19(13-31)14-34-38(21)25)32-15-22(23)28(39)33-16-26(30)29(2,3)40;1-26(2,36)24(27)14-30-25(35)20-13-29-22(23-8-7-19-9-16(11-28)12-32-34(19)23)10-21(20)33-18-5-3-17(4-6-18)31-15-37;1-25(2,35)23(26)14-30-24(34)19-13-29-21(10-20(19)32-17-5-3-16(28)4-6-17)22-8-7-18-9-15(11-27)12-31-33(18)22;1-3(5)2-4;/h8-10,12,14,16,19,21,28,41H,4-7,11,15,17H2,1-3H3,(H,33,39)(H,34,37)(H,35,40);8-10,12,14-15,18,20,26,40H,4-7,11,16H2,1-3H3,(H,32,35)(H,33,39);7-10,12-13,17-18,24,36H,3-6,14H2,1-2H3,(H,29,33)(H,30,35);7-10,12-13,16-17,23,35H,3-6,14,28H2,1-2H3,(H,29,32)(H,30,34);2,4H2,1H3;1H/t19?,21?,28-;18?,20?,26-;17?,18?,24-;16?,17?,23-;;/m1111../s1
• InChIKey: VSFIAAFCQHBDBR-JPQLEYLKSA-N
• XLogP: 14.66
• TPSA: 610.85 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 38
• Rotatable Bonds: 36
• Heavy Atoms: 161
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2265.10
LogP ≤ 5	14.66
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	38

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thio_ketone(43)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride?

The IUPAC name of 4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride (CID 158005003) is 4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride.

What is the SMILES notation for 4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride?

The canonical SMILES for 4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride is CC(=O)CN.CC(=O)NCC(=S)CC1CCC(Nc2cc(-c3ccc4cc(C#N)cnn34)ncc2C(=O)NC[C@@H](F)C(C)(C)O)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(N)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(N=C=S)CC1.Cc1nnc(CC2CCC(Nc3cc(-c4ccc5cc(C#N)cnn45)ncc3C(=O)NC[C@@H](F)C(C)(C)O)CC2)o1.Cl.

What is the InChIKey of 4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride?

The InChIKey is VSFIAAFCQHBDBR-JPQLEYLKSA-N. The full InChI is InChI=1S/C30H36FN7O3S.C29H33FN8O3.C26H28FN7O2S.C25H30FN7O2.C3H7NO.ClH/c1-18(39)33-15-23(42)11-19-4-6-21(7-5-19)37-25-12-26(27-9-8-22-10-20(13-32)14-36-38(22)27)34-16-24(25)29(40)35-17-28(31)30(2,3)41;1-17-36-37-27(41-17)11-18-4-6-20(7-5-18)35-23-12-24(25-9-8-21-10-19(13-31)14-34-38(21)25)32-15-22(23)28(39)33-16-26(30)29(2,3)40;1-26(2,36)24(27)14-30-25(35)20-13-29-22(23-8-7-19-9-16(11-28)12-32-34(19)23)10-21(20)33-18-5-3-17(4-6-18)31-15-37;1-25(2,35)23(26)14-30-24(34)19-13-29-21(10-20(19)32-17-5-3-16(28)4-6-17)22-8-7-18-9-15(11-27)12-31-33(18)22;1-3(5)2-4;/h8-10,12,14,16,19,21,28,41H,4-7,11,15,17H2,1-3H3,(H,33,39)(H,34,37)(H,35,40);8-10,12,14-15,18,20,26,40H,4-7,11,16H2,1-3H3,(H,32,35)(H,33,39);7-10,12-13,17-18,24,36H,3-6,14H2,1-2H3,(H,29,33)(H,30,35);7-10,12-13,16-17,23,35H,3-6,14,28H2,1-2H3,(H,29,32)(H,30,34);2,4H2,1H3;1H/t19?,21?,28-;18?,20?,26-;17?,18?,24-;16?,17?,23-;;/m1111../s1.

What are the key properties of 4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride?

4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride has a molecular weight of 2265.10 g/mol, XLogP of 14.66, 36 rotatable bonds, 15 hydrogen bond donors, and 38 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-(3-acetamido-2-sulfanylidenepropyl)cyclohexyl]amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;1-aminopropan-2-one;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[(4-isothiocyanatocyclohexyl)amino]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]cyclohexyl]amino]pyridine-3-carboxamide;hydrochloride is sourced from PubChem (CID 158005003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).