[2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

C35H23F3N4O4S — CID 159961710

About [2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate

[2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (PubChem CID 159961710) has the molecular formula C35H23F3N4O4S and a molecular weight of 652.65 g/mol. Its IUPAC name is [2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.

Molecular Properties

• Compound Name: [2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
• PubChem CID: 159961710
• Molecular Formula: C35H23F3N4O4S
• Molecular Weight: 652.65 g/mol
• Exact Mass: 652.14
• IUPAC Name: [2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate
• SMILES: Cc1ccc(N(c2ccc(C(F)(F)F)cc2)c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)cc1
• InChI: InChI=1S/C35H23F3N4O4S/c1-22-2-6-25(7-3-22)42(26-8-4-24(5-9-26)35(36,37)38)34-11-10-33(47-34)23-12-14-39-29(16-23)31-18-28(46-21-44)19-32(41-31)30-17-27(45-20-43)13-15-40-30/h2-21H,1H3
• InChIKey: KRZYASHOBXNKBH-UHFFFAOYSA-N
• XLogP: 8.80
• TPSA: 94.51 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.65
LogP ≤ 5	8.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

The IUPAC name of [2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate (CID 159961710) is [2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate.

What is the SMILES notation for [2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

The canonical SMILES for [2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is Cc1ccc(N(c2ccc(C(F)(F)F)cc2)c2ccc(-c3ccnc(-c4cc(OC=O)cc(-c5cc(OC=O)ccn5)n4)c3)s2)cc1.

What is the InChIKey of [2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

The InChIKey is KRZYASHOBXNKBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23F3N4O4S/c1-22-2-6-25(7-3-22)42(26-8-4-24(5-9-26)35(36,37)38)34-11-10-33(47-34)23-12-14-39-29(16-23)31-18-28(46-21-44)19-32(41-31)30-17-27(45-20-43)13-15-40-30/h2-21H,1H3.

What are the key properties of [2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate?

[2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate has a molecular weight of 652.65 g/mol, XLogP of 8.80, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-formyloxy-6-[4-[5-(4-methyl-N-[4-(trifluoromethyl)phenyl]anilino)thiophen-2-yl]-2-pyridinyl]-2-pyridinyl]-4-pyridinyl] formate is sourced from PubChem (CID 159961710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).