2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione

C41H50N8O4 — CID 177126565

IUPAC2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione
SMILESCCC(C)N1C(=O)c2cccc(OCCCCCCCCCN3CCC(n4cc(Nc5ncc6ccc(-c7ccc(O)cc7)n6n5)cn4)CC3)c2C1=O
InChIInChI=1S/C41H50N8O4/c1-3-29(2)48-39(51)35-12-11-13-37(38(35)40(48)52)53-25-10-8-6-4-5-7-9-22-46-23-20-32(21-24-46)47-28-31(26-43-47)44-41-42-27-33-16-19-36(49(33)45-41)30-14-17-34(50)18-15-30/h11-19,26-29,32,50H,3-10,20-25H2,1-2H3,(H,44,45)
InChIKeySBOGZYHSGCPWMV-UHFFFAOYSA-N
MW718.90 g/mol
LogP7.88
Rot. Bonds17

About 2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione

2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione (PubChem CID 177126565) has the molecular formula C41H50N8O4 and a molecular weight of 718.90 g/mol. Its IUPAC name is 2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione.

Molecular Properties

Compound Name2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione
PubChem CID177126565
Molecular FormulaC41H50N8O4
Molecular Weight718.90 g/mol
Exact Mass718.40
IUPAC Name2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione
SMILESCCC(C)N1C(=O)c2cccc(OCCCCCCCCCN3CCC(n4cc(Nc5ncc6ccc(-c7ccc(O)cc7)n6n5)cn4)CC3)c2C1=O
InChIInChI=1S/C41H50N8O4/c1-3-29(2)48-39(51)35-12-11-13-37(38(35)40(48)52)53-25-10-8-6-4-5-7-9-22-46-23-20-32(21-24-46)47-28-31(26-43-47)44-41-42-27-33-16-19-36(49(33)45-41)30-14-17-34(50)18-15-30/h11-19,26-29,32,50H,3-10,20-25H2,1-2H3,(H,44,45)
InChIKeySBOGZYHSGCPWMV-UHFFFAOYSA-N
XLogP7.88
TPSA130.12 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds17
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500718.90
LogP ≤ 57.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione?
The IUPAC name of 2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione (CID 177126565) is 2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione.
What is the SMILES notation for 2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione?
The canonical SMILES for 2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione is CCC(C)N1C(=O)c2cccc(OCCCCCCCCCN3CCC(n4cc(Nc5ncc6ccc(-c7ccc(O)cc7)n6n5)cn4)CC3)c2C1=O.
What is the InChIKey of 2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione?
The InChIKey is SBOGZYHSGCPWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H50N8O4/c1-3-29(2)48-39(51)35-12-11-13-37(38(35)40(48)52)53-25-10-8-6-4-5-7-9-22-46-23-20-32(21-24-46)47-28-31(26-43-47)44-41-42-27-33-16-19-36(49(33)45-41)30-14-17-34(50)18-15-30/h11-19,26-29,32,50H,3-10,20-25H2,1-2H3,(H,44,45).
What are the key properties of 2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione?
2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione has a molecular weight of 718.90 g/mol, XLogP of 7.88, 17 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butan-2-yl-4-[9-[4-[4-[[7-(4-hydroxyphenyl)pyrrolo[2,1-f][1,2,4]triazin-2-yl]amino]pyrazol-1-yl]piperidin-1-yl]nonoxy]isoindole-1,3-dione is sourced from PubChem (CID 177126565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).