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

C26H23FN8S — CID 145247534

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

1-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine (PubChem CID 145247534) has the molecular formula C26H23FN8S and a molecular weight of 498.59 g/mol. Its IUPAC name is 1-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine.

Molecular Properties

• Compound Name: 1-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
• PubChem CID: 145247534
• Molecular Formula: C26H23FN8S
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.18
• IUPAC Name: 1-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine
• SMILES: C=S(=C)(C)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cn[nH]c6)cc45)cc23)c1
• InChI: InChI=1S/C26H23FN8S/c1-36(2,3)32-11-15-6-16(8-18(27)7-15)25-19-10-23(33-21(19)4-5-28-25)26-20-9-22(17-12-30-31-13-17)29-14-24(20)34-35-26/h4-10,12-14,32-33H,1-2,11H2,3H3,(H,30,31)(H,34,35)
• InChIKey: UTPRTDHFYSNXJT-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 110.96 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

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-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine?

The IUPAC name of 1-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine (CID 145247534) is 1-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine.

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

The canonical SMILES for 1-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine is C=S(=C)(C)NCc1cc(F)cc(-c2nccc3[nH]c(-c4n[nH]c5cnc(-c6cn[nH]c6)cc45)cc23)c1.

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

The InChIKey is UTPRTDHFYSNXJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23FN8S/c1-36(2,3)32-11-15-6-16(8-18(27)7-15)25-19-10-23(33-21(19)4-5-28-25)26-20-9-22(17-12-30-31-13-17)29-14-24(20)34-35-26/h4-10,12-14,32-33H,1-2,11H2,3H3,(H,30,31)(H,34,35).

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

1-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine has a molecular weight of 498.59 g/mol, XLogP of 5.00, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-fluoro-5-[2-[5-(1H-pyrazol-4-yl)-1H-pyrazolo[3,4-c]pyridin-3-yl]-1H-pyrrolo[3,2-c]pyridin-4-yl]phenyl]-N-[methyl(dimethylidene)-λ6-sulfanyl]methanamine is sourced from PubChem (CID 145247534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).