[3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium

C28H29F2N7OS — CID 174000547

About [3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium

[3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium (PubChem CID 174000547) has the molecular formula C28H29F2N7OS and a molecular weight of 549.65 g/mol. Its IUPAC name is [3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium.

Molecular Properties

• Compound Name: [3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium
• PubChem CID: 174000547
• Molecular Formula: C28H29F2N7OS
• Molecular Weight: 549.65 g/mol
• Exact Mass: 549.21
• IUPAC Name: [3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium
• SMILES: CN1CCC(n2cc(-c3ccc(C(=CN)c4cc(N[S+](C)[O-])cc(-c5ncc(F)cc5F)c4)nc3)cn2)CC1
• InChI: InChI=1S/C28H29F2N7OS/c1-36-7-5-24(6-8-36)37-17-21(15-34-37)18-3-4-27(32-14-18)25(13-31)19-9-20(11-23(10-19)35-39(2)38)28-26(30)12-22(29)16-33-28/h3-4,9-17,24,35H,5-8,31H2,1-2H3
• InChIKey: COVYNIZAZVULIZ-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 107.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.65
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium?

The IUPAC name of [3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium (CID 174000547) is [3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium.

What is the SMILES notation for [3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium?

The canonical SMILES for [3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium is CN1CCC(n2cc(-c3ccc(C(=CN)c4cc(N[S+](C)[O-])cc(-c5ncc(F)cc5F)c4)nc3)cn2)CC1.

What is the InChIKey of [3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium?

The InChIKey is COVYNIZAZVULIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29F2N7OS/c1-36-7-5-24(6-8-36)37-17-21(15-34-37)18-3-4-27(32-14-18)25(13-31)19-9-20(11-23(10-19)35-39(2)38)28-26(30)12-22(29)16-33-28/h3-4,9-17,24,35H,5-8,31H2,1-2H3.

What are the key properties of [3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium?

[3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium has a molecular weight of 549.65 g/mol, XLogP of 4.61, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[2-amino-1-[5-[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]-2-pyridinyl]ethenyl]-5-(3,5-difluoro-2-pyridinyl)anilino]-methyl-oxidosulfanium is sourced from PubChem (CID 174000547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).