N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide

C49H58F3N14O4S+ — CID 170123628

About N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide

N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide (PubChem CID 170123628) has the molecular formula C49H58F3N14O4S+ and a molecular weight of 996.16 g/mol. Its IUPAC name is N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
• PubChem CID: 170123628
• Molecular Formula: C49H58F3N14O4S+
• Molecular Weight: 996.16 g/mol
• Exact Mass: 995.44
• IUPAC Name: N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide
• SMILES: CNC(=O)c1ccc(N2CCC(N3CCCC(c4nc5c(c(C(F)(F)F)n(CNC(=O)c6ccc(N7CCC(N8CCC(c9nc%10sc%11c(c%10c(=O)[nH]9)CCC%11)C8)CC7)cn6)[n+]5C)c(=O)[nH]4)C3)CC2)cn1
• InChI: InChI=1S/C49H57F3N14O4S/c1-53-44(67)35-10-8-32(23-54-35)62-19-13-30(14-20-62)64-17-4-5-28(25-64)41-57-43-39(47(70)58-41)40(49(50,51)52)66(61(43)2)27-56-45(68)36-11-9-33(24-55-36)63-21-15-31(16-22-63)65-18-12-29(26-65)42-59-46(69)38-34-6-3-7-37(34)71-48(38)60-42/h8-11,23-24,28-31H,3-7,12-22,25-27H2,1-2H3,(H3,53,56,59,60,67,68,69)/p+1
• InChIKey: KQGRJBOYUIWLFY-UHFFFAOYSA-O
• XLogP: 4.20
• TPSA: 197.25 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	996.16
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

The IUPAC name of N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide (CID 170123628) is N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide.

What is the SMILES notation for N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

The canonical SMILES for N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide is CNC(=O)c1ccc(N2CCC(N3CCCC(c4nc5c(c(C(F)(F)F)n(CNC(=O)c6ccc(N7CCC(N8CCC(c9nc%10sc%11c(c%10c(=O)[nH]9)CCC%11)C8)CC7)cn6)[n+]5C)c(=O)[nH]4)C3)CC2)cn1.

What is the InChIKey of N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

The InChIKey is KQGRJBOYUIWLFY-UHFFFAOYSA-O. The full InChI is InChI=1S/C49H57F3N14O4S/c1-53-44(67)35-10-8-32(23-54-35)62-19-13-30(14-20-62)64-17-4-5-28(25-64)41-57-43-39(47(70)58-41)40(49(50,51)52)66(61(43)2)27-56-45(68)36-11-9-33(24-55-36)63-21-15-31(16-22-63)65-18-12-29(26-65)42-59-46(69)38-34-6-3-7-37(34)71-48(38)60-42/h8-11,23-24,28-31H,3-7,12-22,25-27H2,1-2H3,(H3,53,56,59,60,67,68,69)/p+1.

What are the key properties of N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide?

N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide has a molecular weight of 996.16 g/mol, XLogP of 4.20, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-methyl-5-[4-[3-[1-methyl-4-oxo-2-[[[5-[4-[3-(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)pyrrolidin-1-yl]piperidin-1-yl]pyridine-2-carbonyl]amino]methyl]-3-(trifluoromethyl)-5H-pyrazolo[3,4-d]pyrimidin-1-ium-6-yl]piperidin-1-yl]piperidin-1-yl]pyridine-2-carboxamide is sourced from PubChem (CID 170123628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).