2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

C39H44FN7O2Si — CID 71279371

IUPAC2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCCCNC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C4CN(C(c5ccccc5)c5ccccc5)C4)c4cc(F)ccc34)nc12
InChIInChI=1S/C39H44FN7O2Si/c1-5-18-41-39(48)32-25-46(26-49-19-20-50(2,3)4)38-36(32)43-33(22-42-38)35-31-17-16-29(40)21-34(31)47(44-35)30-23-45(24-30)37(27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-17,21-22,25,30,37H,5,18-20,23-24,26H2,1-4H3,(H,41,48)
InChIKeyCBXGAUVTMOODIS-UHFFFAOYSA-N
MW689.91 g/mol
LogP7.69
Rot. Bonds13

About 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide

2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (PubChem CID 71279371) has the molecular formula C39H44FN7O2Si and a molecular weight of 689.91 g/mol. Its IUPAC name is 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.

Molecular Properties

Compound Name2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
PubChem CID71279371
Molecular FormulaC39H44FN7O2Si
Molecular Weight689.91 g/mol
Exact Mass689.33
IUPAC Name2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
SMILESCCCNC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C4CN(C(c5ccccc5)c5ccccc5)C4)c4cc(F)ccc34)nc12
InChIInChI=1S/C39H44FN7O2Si/c1-5-18-41-39(48)32-25-46(26-49-19-20-50(2,3)4)38-36(32)43-33(22-42-38)35-31-17-16-29(40)21-34(31)47(44-35)30-23-45(24-30)37(27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-17,21-22,25,30,37H,5,18-20,23-24,26H2,1-4H3,(H,41,48)
InChIKeyCBXGAUVTMOODIS-UHFFFAOYSA-N
XLogP7.69
TPSA90.10 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.91
LogP ≤ 57.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The IUPAC name of 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide (CID 71279371) is 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide.
What is the SMILES notation for 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The canonical SMILES for 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is CCCNC(=O)c1cn(COCC[Si](C)(C)C)c2ncc(-c3nn(C4CN(C(c5ccccc5)c5ccccc5)C4)c4cc(F)ccc34)nc12.
What is the InChIKey of 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
The InChIKey is CBXGAUVTMOODIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN7O2Si/c1-5-18-41-39(48)32-25-46(26-49-19-20-50(2,3)4)38-36(32)43-33(22-42-38)35-31-17-16-29(40)21-34(31)47(44-35)30-23-45(24-30)37(27-12-8-6-9-13-27)28-14-10-7-11-15-28/h6-17,21-22,25,30,37H,5,18-20,23-24,26H2,1-4H3,(H,41,48).
What are the key properties of 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide?
2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide has a molecular weight of 689.91 g/mol, XLogP of 7.69, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-benzhydrylazetidin-3-yl)-6-fluoroindazol-3-yl]-N-propyl-5-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide is sourced from PubChem (CID 71279371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).