4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C39H37F2N9O5 — CID 168911874

About 4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 168911874) has the molecular formula C39H37F2N9O5 and a molecular weight of 749.78 g/mol. Its IUPAC name is 4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 168911874
• Molecular Formula: C39H37F2N9O5
• Molecular Weight: 749.78 g/mol
• Exact Mass: 749.29
• IUPAC Name: 4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: O=C1CCC(N2C(=O)c3cccc(OCCCCCN4CCN(c5ccc(Nc6ncc7ccc(-c8cc(F)cc(F)c8)n7n6)cn5)CC4)c3C2=O)C(=O)N1
• InChI: InChI=1S/C39H37F2N9O5/c40-25-19-24(20-26(41)21-25)30-9-8-28-23-43-39(46-50(28)30)44-27-7-11-33(42-22-27)48-16-14-47(15-17-48)13-2-1-3-18-55-32-6-4-5-29-35(32)38(54)49(37(29)53)31-10-12-34(51)45-36(31)52/h4-9,11,19-23,31H,1-3,10,12-18H2,(H,44,46)(H,45,51,52)
• InChIKey: XTZBTBXHWISQMV-UHFFFAOYSA-N
• XLogP: 4.59
• TPSA: 154.37 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.78
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 168911874) is 4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(OCCCCCN4CCN(c5ccc(Nc6ncc7ccc(-c8cc(F)cc(F)c8)n7n6)cn5)CC4)c3C2=O)C(=O)N1.

What is the InChIKey of 4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is XTZBTBXHWISQMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H37F2N9O5/c40-25-19-24(20-26(41)21-25)30-9-8-28-23-43-39(46-50(28)30)44-27-7-11-33(42-22-27)48-16-14-47(15-17-48)13-2-1-3-18-55-32-6-4-5-29-35(32)38(54)49(37(29)53)31-10-12-34(51)45-36(31)52/h4-9,11,19-23,31H,1-3,10,12-18H2,(H,44,46)(H,45,51,52).

What are the key properties of 4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 749.78 g/mol, XLogP of 4.59, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4-[5-[[7-(3,5-difluorophenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]-2-pyridinyl]piperazin-1-yl]pentoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 168911874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).