[[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite

C23H21ClF3N7S2 — CID 142466306

About [[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite

[[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite (PubChem CID 142466306) has the molecular formula C23H21ClF3N7S2 and a molecular weight of 552.05 g/mol. Its IUPAC name is [[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite.

Molecular Properties

• Compound Name: [[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite
• PubChem CID: 142466306
• Molecular Formula: C23H21ClF3N7S2
• Molecular Weight: 552.05 g/mol
• Exact Mass: 551.09
• IUPAC Name: [[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite
• SMILES: [H]/N=C/c1nc(C(N)Cc2cc(F)cc(F)c2)c(-c2ccc(Cl)c3c(NSC)nn(C)c23)cc1NSF
• InChI: InChI=1S/C23H21ClF3N7S2/c1-34-22-14(3-4-16(24)20(22)23(31-34)33-35-2)15-9-18(32-36-27)19(10-28)30-21(15)17(29)7-11-5-12(25)8-13(26)6-11/h3-6,8-10,17,28,32H,7,29H2,1-2H3,(H,31,33)/b28-10+
• InChIKey: UBWJHNJKIPLRQK-ORBVJSQLSA-N
• XLogP: 6.44
• TPSA: 104.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.05
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite?

The IUPAC name of [[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite (CID 142466306) is [[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite.

What is the SMILES notation for [[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite?

The canonical SMILES for [[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite is [H]/N=C/c1nc(C(N)Cc2cc(F)cc(F)c2)c(-c2ccc(Cl)c3c(NSC)nn(C)c23)cc1NSF.

What is the InChIKey of [[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite?

The InChIKey is UBWJHNJKIPLRQK-ORBVJSQLSA-N. The full InChI is InChI=1S/C23H21ClF3N7S2/c1-34-22-14(3-4-16(24)20(22)23(31-34)33-35-2)15-9-18(32-36-27)19(10-28)30-21(15)17(29)7-11-5-12(25)8-13(26)6-11/h3-6,8-10,17,28,32H,7,29H2,1-2H3,(H,31,33)/b28-10+.

What are the key properties of [[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite?

[[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite has a molecular weight of 552.05 g/mol, XLogP of 6.44, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [[6-[1-amino-2-(3,5-difluorophenyl)ethyl]-5-[4-chloro-1-methyl-3-(methylsulfanylamino)indazol-7-yl]-2-methanimidoyl-3-pyridinyl]amino] thiohypofluorite is sourced from PubChem (CID 142466306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).