4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride

C56H66ClF8N13O8S — CID 160557253

About 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride

4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride (PubChem CID 160557253) has the molecular formula C56H66ClF8N13O8S and a molecular weight of 1268.73 g/mol. Its IUPAC name is 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride.

Molecular Properties

• Compound Name: 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
• PubChem CID: 160557253
• Molecular Formula: C56H66ClF8N13O8S
• Molecular Weight: 1268.73 g/mol
• Exact Mass: 1267.44
• IUPAC Name: 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride
• SMILES: CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(CC(=O)C(F)(F)F)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(N)CC1.CS(=O)(=O)OCC(F)(F)F.Cl
• InChI: InChI=1S/C28H30F4N6O3.C25H30FN7O2.C3H5F3O3S.ClH/c1-27(2,41)24(29)15-35-26(40)20-14-34-22(23-8-7-19-9-17(12-33)13-36-38(19)23)11-21(20)37-18-5-3-16(4-6-18)10-25(39)28(30,31)32;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;1-10(7,8)9-2-3(4,5)6;/h7-9,11,13-14,16,18,24,41H,3-6,10,15H2,1-2H3,(H,34,37)(H,35,40);7-10,12-13,16-17,23,35H,3-6,14,28H2,1-2H3,(H,29,32)(H,30,34);2H2,1H3;1H/t16?,18?,24-;16?,17?,23-;;/m11../s1
• InChIKey: RYOHROUQHROKEU-QCGDHDLUSA-N
• XLogP: 8.33
• TPSA: 317.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 18
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1268.73
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

The IUPAC name of 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride (CID 160557253) is 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride.

What is the SMILES notation for 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

The canonical SMILES for 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride is CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(CC(=O)C(F)(F)F)CC1.CC(C)(O)[C@H](F)CNC(=O)c1cnc(-c2ccc3cc(C#N)cnn23)cc1NC1CCC(N)CC1.CS(=O)(=O)OCC(F)(F)F.Cl.

What is the InChIKey of 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

The InChIKey is RYOHROUQHROKEU-QCGDHDLUSA-N. The full InChI is InChI=1S/C28H30F4N6O3.C25H30FN7O2.C3H5F3O3S.ClH/c1-27(2,41)24(29)15-35-26(40)20-14-34-22(23-8-7-19-9-17(12-33)13-36-38(19)23)11-21(20)37-18-5-3-16(4-6-18)10-25(39)28(30,31)32;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;1-10(7,8)9-2-3(4,5)6;/h7-9,11,13-14,16,18,24,41H,3-6,10,15H2,1-2H3,(H,34,37)(H,35,40);7-10,12-13,16-17,23,35H,3-6,14,28H2,1-2H3,(H,29,32)(H,30,34);2H2,1H3;1H/t16?,18?,24-;16?,17?,23-;;/m11../s1.

What are the key properties of 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride?

4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride has a molecular weight of 1268.73 g/mol, XLogP of 8.33, 18 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4-aminocyclohexyl)amino]-6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]pyridine-3-carboxamide;6-(3-cyanopyrrolo[1,2-b]pyridazin-7-yl)-N-[(2R)-2-fluoro-3-hydroxy-3-methylbutyl]-4-[[4-(3,3,3-trifluoro-2-oxopropyl)cyclohexyl]amino]pyridine-3-carboxamide;2,2,2-trifluoroethyl methanesulfonate;hydrochloride is sourced from PubChem (CID 160557253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).