(2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone

C38H39F2N5O10 — CID 152573766

About (2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone

(2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone (PubChem CID 152573766) has the molecular formula C38H39F2N5O10 and a molecular weight of 763.75 g/mol. Its IUPAC name is (2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone.

Molecular Properties

• Compound Name: (2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone
• PubChem CID: 152573766
• Molecular Formula: C38H39F2N5O10
• Molecular Weight: 763.75 g/mol
• Exact Mass: 763.27
• IUPAC Name: (2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone
• SMILES: CCN1CCN(c2ccc(Nc3cc4c(OCc5cc(OC)c(OC)c(OC)c5)c(C(=O)c5c(F)c(OC)cc(OC)c5F)oc4cn3)c([N+](=O)[O-])c2)CC1
• InChI: InChI=1S/C38H39F2N5O10/c1-7-43-10-12-44(13-11-43)22-8-9-24(25(16-22)45(47)48)42-31-17-23-30(19-41-31)55-38(35(46)32-33(39)26(49-2)18-27(50-3)34(32)40)36(23)54-20-21-14-28(51-4)37(53-6)29(15-21)52-5/h8-9,14-19H,7,10-13,20H2,1-6H3,(H,41,42)
• InChIKey: YSASJUTVXTYXST-UHFFFAOYSA-N
• XLogP: 6.75
• TPSA: 160.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	763.75
LogP ≤ 5	6.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'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 (2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone?

The IUPAC name of (2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone (CID 152573766) is (2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone.

What is the SMILES notation for (2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone?

The canonical SMILES for (2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone is CCN1CCN(c2ccc(Nc3cc4c(OCc5cc(OC)c(OC)c(OC)c5)c(C(=O)c5c(F)c(OC)cc(OC)c5F)oc4cn3)c([N+](=O)[O-])c2)CC1.

What is the InChIKey of (2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone?

The InChIKey is YSASJUTVXTYXST-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H39F2N5O10/c1-7-43-10-12-44(13-11-43)22-8-9-24(25(16-22)45(47)48)42-31-17-23-30(19-41-31)55-38(35(46)32-33(39)26(49-2)18-27(50-3)34(32)40)36(23)54-20-21-14-28(51-4)37(53-6)29(15-21)52-5/h8-9,14-19H,7,10-13,20H2,1-6H3,(H,41,42).

What are the key properties of (2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone?

(2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone has a molecular weight of 763.75 g/mol, XLogP of 6.75, 15 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-difluoro-3,5-dimethoxyphenyl)-[5-[4-(4-ethylpiperazin-1-yl)-2-nitroanilino]-3-[(3,4,5-trimethoxyphenyl)methoxy]furo[2,3-c]pyridin-2-yl]methanone is sourced from PubChem (CID 152573766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).