sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate

C49H49F3IN16NaS2 — CID 159401965

About sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate

sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate (PubChem CID 159401965) has the molecular formula C49H49F3IN16NaS2 and a molecular weight of 1133.06 g/mol. Its IUPAC name is sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate.

Molecular Properties

• Compound Name: sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate
• PubChem CID: 159401965
• Molecular Formula: C49H49F3IN16NaS2
• Molecular Weight: 1133.06 g/mol
• Exact Mass: 1132.27
• IUPAC Name: sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate
• SMILES: C#CC.Cc1ncccc1Sc1cnc(N2CCC3(CC2)Cc2cccnc2[C@H]3N)n2cnnc12.FC(F)(F)c1ncccc1[S-].N[C@@H]1c2ncccc2CC12CCN(c1ncc(I)c3nncn13)CC2.[Na+]
• InChI: InChI=1S/C23H24N8S.C17H18IN7.C6H4F3NS.C3H4.Na/c1-15-17(5-3-8-25-15)32-18-13-27-22(31-14-28-29-21(18)31)30-10-6-23(7-11-30)12-16-4-2-9-26-19(16)20(23)24;18-12-9-21-16(25-10-22-23-15(12)25)24-6-3-17(4-7-24)8-11-2-1-5-20-13(11)14(17)19;7-6(8,9)5-4(11)2-1-3-10-5;1-3-2;/h2-5,8-9,13-14,20H,6-7,10-12,24H2,1H3;1-2,5,9-10,14H,3-4,6-8,19H2;1-3,11H;1H,2H3;/q;;;;+1/p-1/t20-;14-;;;/m11.../s1
• InChIKey: LNLMDSAWJRKHCY-NMKJUSCVSA-M
• XLogP: 4.83
• TPSA: 196.24 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 4
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1133.06
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate?

The IUPAC name of sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate (CID 159401965) is sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate.

What is the SMILES notation for sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate?

The canonical SMILES for sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate is C#CC.Cc1ncccc1Sc1cnc(N2CCC3(CC2)Cc2cccnc2[C@H]3N)n2cnnc12.FC(F)(F)c1ncccc1[S-].N[C@@H]1c2ncccc2CC12CCN(c1ncc(I)c3nncn13)CC2.[Na+].

What is the InChIKey of sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate?

The InChIKey is LNLMDSAWJRKHCY-NMKJUSCVSA-M. The full InChI is InChI=1S/C23H24N8S.C17H18IN7.C6H4F3NS.C3H4.Na/c1-15-17(5-3-8-25-15)32-18-13-27-22(31-14-28-29-21(18)31)30-10-6-23(7-11-30)12-16-4-2-9-26-19(16)20(23)24;18-12-9-21-16(25-10-22-23-15(12)25)24-6-3-17(4-7-24)8-11-2-1-5-20-13(11)14(17)19;7-6(8,9)5-4(11)2-1-3-10-5;1-3-2;/h2-5,8-9,13-14,20H,6-7,10-12,24H2,1H3;1-2,5,9-10,14H,3-4,6-8,19H2;1-3,11H;1H,2H3;/q;;;;+1/p-1/t20-;14-;;;/m11.../s1.

What are the key properties of sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate?

sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate has a molecular weight of 1133.06 g/mol, XLogP of 4.83, 4 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;(7S)-1'-(8-iodo-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl)spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;(7S)-1'-[8-[(2-methyl-3-pyridinyl)sulfanyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-yl]spiro[5,7-dihydrocyclopenta[b]pyridine-6,4'-piperidine]-7-amine;prop-1-yne;2-(trifluoromethyl)pyridine-3-thiolate is sourced from PubChem (CID 159401965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).