1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine

C27H23FN8S — CID 145245059

About 1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine

1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine (PubChem CID 145245059) has the molecular formula C27H23FN8S and a molecular weight of 510.60 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine.

Molecular Properties

• Compound Name: 1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
• PubChem CID: 145245059
• Molecular Formula: C27H23FN8S
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.18
• IUPAC Name: 1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
• SMILES: C=S(=C)(C)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6ccncc6)nc45)nc23)c1
• InChI: InChI=1S/C27H23FN8S/c1-37(2,3)31-15-16-12-18(14-19(28)13-16)23-24-21(8-11-30-23)33-27(34-24)26-25-22(35-36-26)5-4-20(32-25)17-6-9-29-10-7-17/h4-14,31H,1-2,15H2,3H3,(H,33,34)(H,35,36)
• InChIKey: JQDDBQDIOZUNGV-UHFFFAOYSA-N
• XLogP: 5.07
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	5.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

The IUPAC name of 1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine (CID 145245059) is 1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine.

What is the SMILES notation for 1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

The canonical SMILES for 1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine is C=S(=C)(C)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5ccc(-c6ccncc6)nc45)nc23)c1.

What is the InChIKey of 1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

The InChIKey is JQDDBQDIOZUNGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23FN8S/c1-37(2,3)31-15-16-12-18(14-19(28)13-16)23-24-21(8-11-30-23)33-27(34-24)26-25-22(35-36-26)5-4-20(32-25)17-6-9-29-10-7-17/h4-14,31H,1-2,15H2,3H3,(H,33,34)(H,35,36).

What are the key properties of 1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine has a molecular weight of 510.60 g/mol, XLogP of 5.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-[2-(5-pyridin-4-yl-1H-pyrazolo[4,3-b]pyridin-3-yl)-1H-imidazo[4,5-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine is sourced from PubChem (CID 145245059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).