[[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium

C26H23F2N5O3PS+ — CID 169252133

About [[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium

[[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium (PubChem CID 169252133) has the molecular formula C26H23F2N5O3PS+ and a molecular weight of 554.54 g/mol. Its IUPAC name is [[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium.

Molecular Properties

• Compound Name: [[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
• PubChem CID: 169252133
• Molecular Formula: C26H23F2N5O3PS+
• Molecular Weight: 554.54 g/mol
• Exact Mass: 554.12
• IUPAC Name: [[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium
• SMILES: C[N+](O)(S)Nc1cnc2cc(-c3ccc(Oc4cc(C#N)c(OC5CC5)c(C(F)(F)P)c4)cc3)ccc2n1
• InChI: InChI=1S/C26H23F2N5O3PS/c1-33(34,38)32-24-14-30-23-11-16(4-9-22(23)31-24)15-2-5-18(6-3-15)35-20-10-17(13-29)25(36-19-7-8-19)21(12-20)26(27,28)37/h2-6,9-12,14,19,34,38H,7-8,37H2,1H3,(H,31,32)/q+1
• InChIKey: IDFUCOABRNDWQH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 100.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.54
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?

The IUPAC name of [[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium (CID 169252133) is [[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium.

What is the SMILES notation for [[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?

The canonical SMILES for [[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium is C[N+](O)(S)Nc1cnc2cc(-c3ccc(Oc4cc(C#N)c(OC5CC5)c(C(F)(F)P)c4)cc3)ccc2n1.

What is the InChIKey of [[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?

The InChIKey is IDFUCOABRNDWQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23F2N5O3PS/c1-33(34,38)32-24-14-30-23-11-16(4-9-22(23)31-24)15-2-5-18(6-3-15)35-20-10-17(13-29)25(36-19-7-8-19)21(12-20)26(27,28)37/h2-6,9-12,14,19,34,38H,7-8,37H2,1H3,(H,31,32)/q+1.

What are the key properties of [[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium?

[[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium has a molecular weight of 554.54 g/mol, XLogP of 6.43, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[4-[3-cyano-4-cyclopropyloxy-5-[difluoro(phosphanyl)methyl]phenoxy]phenyl]quinoxalin-2-yl]amino]-hydroxy-methyl-sulfanylazanium is sourced from PubChem (CID 169252133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).