N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

C84H72F9N21O3 — CID 165059631

About N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide

N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (PubChem CID 165059631) has the molecular formula C84H72F9N21O3 and a molecular weight of 1594.63 g/mol. Its IUPAC name is N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• PubChem CID: 165059631
• Molecular Formula: C84H72F9N21O3
• Molecular Weight: 1594.63 g/mol
• Exact Mass: 1593.60
• IUPAC Name: N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide
• SMILES: CN1CC2CN(Cc3ccc(NC(=O)c4cncc(C#Cc5cnc6cccnn56)c4)cc3C(F)(F)F)CC2C1.O=C(Nc1ccc(CN2CC3CC2CN3)c(C(F)(F)F)c1)c1cncc(C#Cc2cnc3cccnn23)c1.O=C(Nc1ccc(CN2CC3CNCC3C2)c(C(F)(F)F)c1)c1cncc(C#Cc2cnc3cccnn23)c1
• InChI: InChI=1S/C29H26F3N7O.C28H24F3N7O.C27H22F3N7O/c1-37-14-22-17-38(18-23(22)15-37)16-20-5-6-24(10-26(20)29(30,31)32)36-28(40)21-9-19(11-33-12-21)4-7-25-13-34-27-3-2-8-35-39(25)27;29-28(30,31)25-9-23(5-4-19(25)15-37-16-21-12-33-13-22(21)17-37)36-27(39)20-8-18(10-32-11-20)3-6-24-14-34-26-2-1-7-35-38(24)26;28-27(29,30)24-10-20(5-4-18(24)15-36-16-21-9-23(36)14-32-21)35-26(38)19-8-17(11-31-12-19)3-6-22-13-33-25-2-1-7-34-37(22)25/h2-3,5-6,8-13,22-23H,14-18H2,1H3,(H,36,40);1-2,4-5,7-11,14,21-22,33H,12-13,15-17H2,(H,36,39);1-2,4-5,7-8,10-13,21,23,32H,9,14-16H2,(H,35,38)
• InChIKey: QZHLYOBFGPFLRO-UHFFFAOYSA-N
• XLogP: 10.58
• TPSA: 253.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 21
• Rotatable Bonds: 12
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1594.63
LogP ≤ 5	10.58
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The IUPAC name of N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide (CID 165059631) is N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide.

What is the SMILES notation for N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The canonical SMILES for N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is CN1CC2CN(Cc3ccc(NC(=O)c4cncc(C#Cc5cnc6cccnn56)c4)cc3C(F)(F)F)CC2C1.O=C(Nc1ccc(CN2CC3CC2CN3)c(C(F)(F)F)c1)c1cncc(C#Cc2cnc3cccnn23)c1.O=C(Nc1ccc(CN2CC3CNCC3C2)c(C(F)(F)F)c1)c1cncc(C#Cc2cnc3cccnn23)c1.

What is the InChIKey of N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

The InChIKey is QZHLYOBFGPFLRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N7O.C28H24F3N7O.C27H22F3N7O/c1-37-14-22-17-38(18-23(22)15-37)16-20-5-6-24(10-26(20)29(30,31)32)36-28(40)21-9-19(11-33-12-21)4-7-25-13-34-27-3-2-8-35-39(25)27;29-28(30,31)25-9-23(5-4-19(25)15-37-16-21-12-33-13-22(21)17-37)36-27(39)20-8-18(10-32-11-20)3-6-24-14-34-26-2-1-7-35-38(24)26;28-27(29,30)24-10-20(5-4-18(24)15-36-16-21-9-23(36)14-32-21)35-26(38)19-8-17(11-31-12-19)3-6-22-13-33-25-2-1-7-34-37(22)25/h2-3,5-6,8-13,22-23H,14-18H2,1H3,(H,36,40);1-2,4-5,7-11,14,21-22,33H,12-13,15-17H2,(H,36,39);1-2,4-5,7-8,10-13,21,23,32H,9,14-16H2,(H,35,38).

What are the key properties of N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide?

N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide has a molecular weight of 1594.63 g/mol, XLogP of 10.58, 12 rotatable bonds, 5 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;N-[4-(2,5-diazabicyclo[2.2.1]heptan-2-ylmethyl)-3-(trifluoromethyl)phenyl]-5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)pyridine-3-carboxamide;5-(2-imidazo[1,2-b]pyridazin-3-ylethynyl)-N-[4-[(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methyl]-3-(trifluoromethyl)phenyl]pyridine-3-carboxamide is sourced from PubChem (CID 165059631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).