[2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

C36H40FN7O5S — CID 144993794

IUPAC[2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILESCC(C)N1CCn2c(CNC(=O)C3(NC(=O)c4cn(SF)c5ncc(C6CC6)nc45)CCCCC3)cc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C36H40FN7O5S/c1-22(2)42-15-16-43-25(17-28(45)31(30(43)34(42)47)49-21-23-9-5-3-6-10-23)18-39-35(48)36(13-7-4-8-14-36)41-33(46)26-20-44(50-37)32-29(26)40-27(19-38-32)24-11-12-24/h3,5-6,9-10,17,19-20,22,24H,4,7-8,11-16,18,21H2,1-2H3,(H,39,48)(H,41,46)
InChIKeyULENTTZDFRUFQM-UHFFFAOYSA-N
MW701.83 g/mol
LogP5.04
Rot. Bonds11

About [2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite

[2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (PubChem CID 144993794) has the molecular formula C36H40FN7O5S and a molecular weight of 701.83 g/mol. Its IUPAC name is [2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.

Molecular Properties

Compound Name[2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
PubChem CID144993794
Molecular FormulaC36H40FN7O5S
Molecular Weight701.83 g/mol
Exact Mass701.28
IUPAC Name[2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite
SMILESCC(C)N1CCn2c(CNC(=O)C3(NC(=O)c4cn(SF)c5ncc(C6CC6)nc45)CCCCC3)cc(=O)c(OCc3ccccc3)c2C1=O
InChIInChI=1S/C36H40FN7O5S/c1-22(2)42-15-16-43-25(17-28(45)31(30(43)34(42)47)49-21-23-9-5-3-6-10-23)18-39-35(48)36(13-7-4-8-14-36)41-33(46)26-20-44(50-37)32-29(26)40-27(19-38-32)24-11-12-24/h3,5-6,9-10,17,19-20,22,24H,4,7-8,11-16,18,21H2,1-2H3,(H,39,48)(H,41,46)
InChIKeyULENTTZDFRUFQM-UHFFFAOYSA-N
XLogP5.04
TPSA140.45 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.83
LogP ≤ 55.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze [2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The IUPAC name of [2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite (CID 144993794) is [2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite.
What is the SMILES notation for [2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The canonical SMILES for [2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is CC(C)N1CCn2c(CNC(=O)C3(NC(=O)c4cn(SF)c5ncc(C6CC6)nc45)CCCCC3)cc(=O)c(OCc3ccccc3)c2C1=O.
What is the InChIKey of [2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
The InChIKey is ULENTTZDFRUFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN7O5S/c1-22(2)42-15-16-43-25(17-28(45)31(30(43)34(42)47)49-21-23-9-5-3-6-10-23)18-39-35(48)36(13-7-4-8-14-36)41-33(46)26-20-44(50-37)32-29(26)40-27(19-38-32)24-11-12-24/h3,5-6,9-10,17,19-20,22,24H,4,7-8,11-16,18,21H2,1-2H3,(H,39,48)(H,41,46).
What are the key properties of [2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite?
[2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite has a molecular weight of 701.83 g/mol, XLogP of 5.04, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [2-cyclopropyl-7-[[1-[(1,8-dioxo-9-phenylmethoxy-2-propan-2-yl-3,4-dihydropyrido[1,2-a]pyrazin-6-yl)methylcarbamoyl]cyclohexyl]carbamoyl]pyrrolo[2,3-b]pyrazin-5-yl] thiohypofluorite is sourced from PubChem (CID 144993794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).