3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide

C21H25ClF3N9O2S — CID 72544953

About 3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide

3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide (PubChem CID 72544953) has the molecular formula C21H25ClF3N9O2S and a molecular weight of 560.01 g/mol. Its IUPAC name is 3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide.

Molecular Properties

• Compound Name: 3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide
• PubChem CID: 72544953
• Molecular Formula: C21H25ClF3N9O2S
• Molecular Weight: 560.01 g/mol
• Exact Mass: 559.15
• IUPAC Name: 3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide
• SMILES: N/C(=N\C1CCN(CC(=O)NCc2ccccc2SC(F)(F)F)CC1)NC(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C21H25ClF3N9O2S/c22-16-18(27)32-17(26)15(31-16)19(36)33-20(28)30-12-5-7-34(8-6-12)10-14(35)29-9-11-3-1-2-4-13(11)37-21(23,24)25/h1-4,12H,5-10H2,(H,29,35)(H4,26,27,32)(H3,28,30,33,36)
• InChIKey: YPQRORJATGOABM-UHFFFAOYSA-N
• XLogP: 1.73
• TPSA: 177.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.01
LogP ≤ 5	1.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide?

The IUPAC name of 3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide (CID 72544953) is 3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide.

What is the SMILES notation for 3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide?

The canonical SMILES for 3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide is N/C(=N\C1CCN(CC(=O)NCc2ccccc2SC(F)(F)F)CC1)NC(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of 3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide?

The InChIKey is YPQRORJATGOABM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClF3N9O2S/c22-16-18(27)32-17(26)15(31-16)19(36)33-20(28)30-12-5-7-34(8-6-12)10-14(35)29-9-11-3-1-2-4-13(11)37-21(23,24)25/h1-4,12H,5-10H2,(H,29,35)(H4,26,27,32)(H3,28,30,33,36).

What are the key properties of 3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide?

3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide has a molecular weight of 560.01 g/mol, XLogP of 1.73, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3,5-diamino-6-chloro-N-[N'-[1-[2-oxo-2-[[2-(trifluoromethylsulfanyl)phenyl]methylamino]ethyl]piperidin-4-yl]carbamimidoyl]pyrazine-2-carboxamide is sourced from PubChem (CID 72544953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).