8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one

C61H66F4N11O3+ — CID 170270233

About 8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one

8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one (PubChem CID 170270233) has the molecular formula C61H66F4N11O3+ and a molecular weight of 1077.26 g/mol. Its IUPAC name is 8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one.

Molecular Properties

• Compound Name: 8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one
• PubChem CID: 170270233
• Molecular Formula: C61H66F4N11O3+
• Molecular Weight: 1077.26 g/mol
• Exact Mass: 1076.53
• IUPAC Name: 8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one
• SMILES: CC1CC(c2cccc(-c3coc4c(C5(F)CC5)nc(C(C)NC5(C)CC(n6c[n+](C)c(C7(c8cccc(-c9cnc%10c(C(F)(F)F)cc(CNC%11(C)CCC%11)cn%10c9=O)c8)CC(C)C7)n6)C5)cc4c3=O)c2)(c2nncn2C)C1
• InChI: InChI=1S/C61H66F4N11O3/c1-35-23-58(24-35,54-71-68-33-73(54)6)41-13-9-12-40(21-41)46-32-79-50-44(49(46)77)22-48(69-51(50)60(62)17-18-60)37(3)70-57(5)27-43(28-57)76-34-74(7)55(72-76)59(25-36(2)26-59)42-14-8-11-39(20-42)45-30-66-52-47(61(63,64)65)19-38(31-75(52)53(45)78)29-67-56(4)15-10-16-56/h8-9,11-14,19-22,30-37,43,67,70H,10,15-18,23-29H2,1-7H3/q+1
• InChIKey: VMTGKEAWTYLSCT-UHFFFAOYSA-N
• XLogP: 10.57
• TPSA: 153.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1077.26
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one?

The IUPAC name of 8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one (CID 170270233) is 8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one.

What is the SMILES notation for 8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one?

The canonical SMILES for 8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one is CC1CC(c2cccc(-c3coc4c(C5(F)CC5)nc(C(C)NC5(C)CC(n6c[n+](C)c(C7(c8cccc(-c9cnc%10c(C(F)(F)F)cc(CNC%11(C)CCC%11)cn%10c9=O)c8)CC(C)C7)n6)C5)cc4c3=O)c2)(c2nncn2C)C1.

What is the InChIKey of 8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one?

The InChIKey is VMTGKEAWTYLSCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H66F4N11O3/c1-35-23-58(24-35,54-71-68-33-73(54)6)41-13-9-12-40(21-41)46-32-79-50-44(49(46)77)22-48(69-51(50)60(62)17-18-60)37(3)70-57(5)27-43(28-57)76-34-74(7)55(72-76)59(25-36(2)26-59)42-14-8-11-39(20-42)45-30-66-52-47(61(63,64)65)19-38(31-75(52)53(45)78)29-67-56(4)15-10-16-56/h8-9,11-14,19-22,30-37,43,67,70H,10,15-18,23-29H2,1-7H3/q+1.

What are the key properties of 8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one?

8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one has a molecular weight of 1077.26 g/mol, XLogP of 10.57, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 8-(1-fluorocyclopropyl)-6-[1-[[1-methyl-3-[4-methyl-3-[3-methyl-1-[3-[7-[[(1-methylcyclobutyl)amino]methyl]-4-oxo-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-3-yl]phenyl]cyclobutyl]-1,2,4-triazol-4-ium-1-yl]cyclobutyl]amino]ethyl]-3-[3-[3-methyl-1-(4-methyl-1,2,4-triazol-3-yl)cyclobutyl]phenyl]pyrano[2,3-c]pyridin-4-one is sourced from PubChem (CID 170270233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).