2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C28H34F2N6O4S — CID 170331836

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1cn2cccc2c(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C28H34F2N6O4S/c29-28(30)9-14-35(15-10-28)25-22-2-1-11-36(22)19-24(31-25)32-26(38)21-4-3-20(33-41(39,40)17-16-37)18-23(21)34-12-7-27(5-6-27)8-13-34/h1-4,11,18-19,33,37H,5-10,12-17H2,(H,32,38)
InChIKeyPWXYICSWVPFWQF-UHFFFAOYSA-N
MW588.68 g/mol
LogP3.94
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 170331836) has the molecular formula C28H34F2N6O4S and a molecular weight of 588.68 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID170331836
Molecular FormulaC28H34F2N6O4S
Molecular Weight588.68 g/mol
Exact Mass588.23
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESO=C(Nc1cn2cccc2c(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2
InChIInChI=1S/C28H34F2N6O4S/c29-28(30)9-14-35(15-10-28)25-22-2-1-11-36(22)19-24(31-25)32-26(38)21-4-3-20(33-41(39,40)17-16-37)18-23(21)34-12-7-27(5-6-27)8-13-34/h1-4,11,18-19,33,37H,5-10,12-17H2,(H,32,38)
InChIKeyPWXYICSWVPFWQF-UHFFFAOYSA-N
XLogP3.94
TPSA119.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.68
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 170331836) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is O=C(Nc1cn2cccc2c(N2CCC(F)(F)CC2)n1)c1ccc(NS(=O)(=O)CCO)cc1N1CCC2(CC1)CC2.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is PWXYICSWVPFWQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F2N6O4S/c29-28(30)9-14-35(15-10-28)25-22-2-1-11-36(22)19-24(31-25)32-26(38)21-4-3-20(33-41(39,40)17-16-37)18-23(21)34-12-7-27(5-6-27)8-13-34/h1-4,11,18-19,33,37H,5-10,12-17H2,(H,32,38).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 588.68 g/mol, XLogP of 3.94, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-azaspiro[2.5]octan-6-yl)-N-[1-(4,4-difluoropiperidin-1-yl)pyrrolo[1,2-a]pyrazin-3-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 170331836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).