[[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate

C26H14ClF6N5O5S2 — CID 90099972

About [[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate

[[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate (PubChem CID 90099972) has the molecular formula C26H14ClF6N5O5S2 and a molecular weight of 690.00 g/mol. Its IUPAC name is [[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate.

Molecular Properties

• Compound Name: [[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate
• PubChem CID: 90099972
• Molecular Formula: C26H14ClF6N5O5S2
• Molecular Weight: 690.00 g/mol
• Exact Mass: 689.00
• IUPAC Name: [[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate
• SMILES: Cn1cc(-c2cc(-c3ccc(F)c(F)c3)ncc2Oc2cc(F)c(S(=O)(=O)N(OC(=O)C(F)(F)F)c3cscn3)cc2Cl)cn1
• InChI: InChI=1S/C26H14ClF6N5O5S2/c1-37-10-14(8-36-37)15-5-20(13-2-3-17(28)18(29)4-13)34-9-22(15)42-21-7-19(30)23(6-16(21)27)45(40,41)38(24-11-44-12-35-24)43-25(39)26(31,32)33/h2-12H,1H3
• InChIKey: FTFWSIZDCXEPSF-UHFFFAOYSA-N
• XLogP: 6.68
• TPSA: 116.51 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	690.00
LogP ≤ 5	6.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate?

The IUPAC name of [[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate (CID 90099972) is [[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate.

What is the SMILES notation for [[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate?

The canonical SMILES for [[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate is Cn1cc(-c2cc(-c3ccc(F)c(F)c3)ncc2Oc2cc(F)c(S(=O)(=O)N(OC(=O)C(F)(F)F)c3cscn3)cc2Cl)cn1.

What is the InChIKey of [[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate?

The InChIKey is FTFWSIZDCXEPSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H14ClF6N5O5S2/c1-37-10-14(8-36-37)15-5-20(13-2-3-17(28)18(29)4-13)34-9-22(15)42-21-7-19(30)23(6-16(21)27)45(40,41)38(24-11-44-12-35-24)43-25(39)26(31,32)33/h2-12H,1H3.

What are the key properties of [[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate?

[[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate has a molecular weight of 690.00 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [[5-chloro-4-[[6-(3,4-difluorophenyl)-4-(1-methylpyrazol-4-yl)-3-pyridinyl]oxy]-2-fluorophenyl]sulfonyl-(1,3-thiazol-4-yl)amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 90099972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).