benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate

C39H43FN4O4 — CID 146486374

About benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate

benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate (PubChem CID 146486374) has the molecular formula C39H43FN4O4 and a molecular weight of 650.80 g/mol. Its IUPAC name is benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate
• PubChem CID: 146486374
• Molecular Formula: C39H43FN4O4
• Molecular Weight: 650.80 g/mol
• Exact Mass: 650.33
• IUPAC Name: benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate
• SMILES: CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(CC1CCCN(C(=O)OCc2ccccc2)C1)c(C1CCOCC1)n3-c1ccc(F)cc1
• InChI: InChI=1S/C39H43FN4O4/c1-39(2,3)37(45)44-34-22-32-33(20-27-10-7-17-42(24-27)38(46)48-25-26-8-5-4-6-9-26)36(28-15-18-47-19-16-28)43(31-13-11-30(40)12-14-31)35(32)21-29(34)23-41-44/h4-6,8-9,11-14,21-23,27-28H,7,10,15-20,24-25H2,1-3H3
• InChIKey: OISFWAOREOXOPQ-UHFFFAOYSA-N
• XLogP: 8.29
• TPSA: 78.59 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	650.80
LogP ≤ 5	8.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate?

The IUPAC name of benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate (CID 146486374) is benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate.

What is the SMILES notation for benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate?

The canonical SMILES for benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate is CC(C)(C)C(=O)n1ncc2cc3c(cc21)c(CC1CCCN(C(=O)OCc2ccccc2)C1)c(C1CCOCC1)n3-c1ccc(F)cc1.

What is the InChIKey of benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate?

The InChIKey is OISFWAOREOXOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43FN4O4/c1-39(2,3)37(45)44-34-22-32-33(20-27-10-7-17-42(24-27)38(46)48-25-26-8-5-4-6-9-26)36(28-15-18-47-19-16-28)43(31-13-11-30(40)12-14-31)35(32)21-29(34)23-41-44/h4-6,8-9,11-14,21-23,27-28H,7,10,15-20,24-25H2,1-3H3.

What are the key properties of benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate?

benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate has a molecular weight of 650.80 g/mol, XLogP of 8.29, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 3-[[1-(2,2-dimethylpropanoyl)-5-(4-fluorophenyl)-6-(oxan-4-yl)pyrrolo[2,3-f]indazol-7-yl]methyl]piperidine-1-carboxylate is sourced from PubChem (CID 146486374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).