[5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone

C25H17Cl2F2N5O2S — CID 145211689

About [5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone

[5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone (PubChem CID 145211689) has the molecular formula C25H17Cl2F2N5O2S and a molecular weight of 560.41 g/mol. Its IUPAC name is [5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone.

Molecular Properties

• Compound Name: [5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
• PubChem CID: 145211689
• Molecular Formula: C25H17Cl2F2N5O2S
• Molecular Weight: 560.41 g/mol
• Exact Mass: 559.04
• IUPAC Name: [5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone
• SMILES: CSNc1cc2[nH]c(C(=O)c3cnn(-c4c(Cl)cc(Oc5ccccc5F)cc4Cl)c3N)cc2cc1F
• InChI: InChI=1S/C25H17Cl2F2N5O2S/c1-37-33-20-10-19-12(6-18(20)29)7-21(32-19)24(35)14-11-31-34(25(14)30)23-15(26)8-13(9-16(23)27)36-22-5-3-2-4-17(22)28/h2-11,32-33H,30H2,1H3
• InChIKey: SOKUOFXJACPLFA-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 97.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.41
LogP ≤ 5	7.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?

The IUPAC name of [5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone (CID 145211689) is [5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone.

What is the SMILES notation for [5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?

The canonical SMILES for [5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone is CSNc1cc2[nH]c(C(=O)c3cnn(-c4c(Cl)cc(Oc5ccccc5F)cc4Cl)c3N)cc2cc1F.

What is the InChIKey of [5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?

The InChIKey is SOKUOFXJACPLFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17Cl2F2N5O2S/c1-37-33-20-10-19-12(6-18(20)29)7-21(32-19)24(35)14-11-31-34(25(14)30)23-15(26)8-13(9-16(23)27)36-22-5-3-2-4-17(22)28/h2-11,32-33H,30H2,1H3.

What are the key properties of [5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone?

[5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone has a molecular weight of 560.41 g/mol, XLogP of 7.23, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [5-amino-1-[2,6-dichloro-4-(2-fluorophenoxy)phenyl]pyrazol-4-yl]-[5-fluoro-6-(methylsulfanylamino)-1H-indol-2-yl]methanone is sourced from PubChem (CID 145211689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).