N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine

C34H33F2N13S2 — CID 172947826

About N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine

N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine (PubChem CID 172947826) has the molecular formula C34H33F2N13S2 and a molecular weight of 725.86 g/mol. Its IUPAC name is N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine.

Molecular Properties

• Compound Name: N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine
• PubChem CID: 172947826
• Molecular Formula: C34H33F2N13S2
• Molecular Weight: 725.86 g/mol
• Exact Mass: 725.24
• IUPAC Name: N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine
• SMILES: CN(C)c1n[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)n1.CSC(=N/N=C(\N)c1nn(Cc2ccccc2F)c2ncccc12)SC
• InChI: InChI=1S/C17H16FN7.C17H17FN6S2/c1-24(2)17-20-15(21-22-17)14-12-7-5-9-19-16(12)25(23-14)10-11-6-3-4-8-13(11)18;1-25-17(26-2)22-21-15(19)14-12-7-5-9-20-16(12)24(23-14)10-11-6-3-4-8-13(11)18/h3-9H,10H2,1-2H3,(H,20,21,22);3-9H,10H2,1-2H3,(H2,19,21)
• InChIKey: IIENESXBJRNXKE-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 156.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.86
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine?

The IUPAC name of N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine (CID 172947826) is N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine.

What is the SMILES notation for N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine?

The canonical SMILES for N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine is CN(C)c1n[nH]c(-c2nn(Cc3ccccc3F)c3ncccc23)n1.CSC(=N/N=C(\N)c1nn(Cc2ccccc2F)c2ncccc12)SC.

What is the InChIKey of N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine?

The InChIKey is IIENESXBJRNXKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16FN7.C17H17FN6S2/c1-24(2)17-20-15(21-22-17)14-12-7-5-9-19-16(12)25(23-14)10-11-6-3-4-8-13(11)18;1-25-17(26-2)22-21-15(19)14-12-7-5-9-20-16(12)24(23-14)10-11-6-3-4-8-13(11)18/h3-9H,10H2,1-2H3,(H,20,21,22);3-9H,10H2,1-2H3,(H2,19,21).

What are the key properties of N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine?

N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine has a molecular weight of 725.86 g/mol, XLogP of 5.79, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N'-[bis(methylsulfanyl)methylideneamino]-1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridine-3-carboximidamide;5-[1-[(2-fluorophenyl)methyl]pyrazolo[5,4-b]pyridin-3-yl]-N,N-dimethyl-1H-1,2,4-triazol-3-amine is sourced from PubChem (CID 172947826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).