3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde

C28H27F2N5O6 — CID 154630030

About 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde

3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde (PubChem CID 154630030) has the molecular formula C28H27F2N5O6 and a molecular weight of 567.55 g/mol. Its IUPAC name is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde.

Molecular Properties

• Compound Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde
• PubChem CID: 154630030
• Molecular Formula: C28H27F2N5O6
• Molecular Weight: 567.55 g/mol
• Exact Mass: 567.19
• IUPAC Name: 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde
• SMILES: CCN1CCN(c2ccc(Nc3ccc4oc(C=O)c(-c5c(F)c(OC)cc(OC)c5F)c4n3)c([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C28H27F2N5O6/c1-4-33-9-11-34(12-10-33)16-5-6-17(18(13-16)35(37)38)31-23-8-7-19-28(32-23)24(22(15-36)41-19)25-26(29)20(39-2)14-21(40-3)27(25)30/h5-8,13-15H,4,9-12H2,1-3H3,(H,31,32)
• InChIKey: QNYNNJMDTUYKII-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 123.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	567.55
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde?

The IUPAC name of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde (CID 154630030) is 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde.

What is the SMILES notation for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde?

The canonical SMILES for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde is CCN1CCN(c2ccc(Nc3ccc4oc(C=O)c(-c5c(F)c(OC)cc(OC)c5F)c4n3)c([N+](=O)[O-])c2)CC1.

What is the InChIKey of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde?

The InChIKey is QNYNNJMDTUYKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F2N5O6/c1-4-33-9-11-34(12-10-33)16-5-6-17(18(13-16)35(37)38)31-23-8-7-19-28(32-23)24(22(15-36)41-19)25-26(29)20(39-2)14-21(40-3)27(25)30/h5-8,13-15H,4,9-12H2,1-3H3,(H,31,32).

What are the key properties of 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde?

3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde has a molecular weight of 567.55 g/mol, XLogP of 5.40, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-difluoro-3,5-dimethoxyphenyl)-5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]furo[3,2-b]pyridine-2-carbaldehyde is sourced from PubChem (CID 154630030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).