2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

C29H37FN6O4S — CID 176791669

IUPAC2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(C)(F)C3)c21
InChIInChI=1S/C29H37FN6O4S/c1-28(30)8-12-36(19-28)26-25-20(5-11-34(25)2)17-24(31-26)32-27(38)22-4-3-21(33-41(39,40)16-15-37)18-23(22)35-13-9-29(6-7-29)10-14-35/h3-5,11,17-18,33,37H,6-10,12-16,19H2,1-2H3,(H,31,32,38)
InChIKeyIAUVWEXYKPUQCJ-UHFFFAOYSA-N
MW584.72 g/mol
LogP3.88
Rot. Bonds8

About 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide

2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (PubChem CID 176791669) has the molecular formula C29H37FN6O4S and a molecular weight of 584.72 g/mol. Its IUPAC name is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.

Molecular Properties

Compound Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
PubChem CID176791669
Molecular FormulaC29H37FN6O4S
Molecular Weight584.72 g/mol
Exact Mass584.26
IUPAC Name2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide
SMILESCn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(C)(F)C3)c21
InChIInChI=1S/C29H37FN6O4S/c1-28(30)8-12-36(19-28)26-25-20(5-11-34(25)2)17-24(31-26)32-27(38)22-4-3-21(33-41(39,40)16-15-37)18-23(22)35-13-9-29(6-7-29)10-14-35/h3-5,11,17-18,33,37H,6-10,12-16,19H2,1-2H3,(H,31,32,38)
InChIKeyIAUVWEXYKPUQCJ-UHFFFAOYSA-N
XLogP3.88
TPSA119.80 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.72
LogP ≤ 53.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The IUPAC name of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide (CID 176791669) is 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide.
What is the SMILES notation for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The canonical SMILES for 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is Cn1ccc2cc(NC(=O)c3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(C)(F)C3)c21.
What is the InChIKey of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
The InChIKey is IAUVWEXYKPUQCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4S/c1-28(30)8-12-36(19-28)26-25-20(5-11-34(25)2)17-24(31-26)32-27(38)22-4-3-21(33-41(39,40)16-15-37)18-23(22)35-13-9-29(6-7-29)10-14-35/h3-5,11,17-18,33,37H,6-10,12-16,19H2,1-2H3,(H,31,32,38).
What are the key properties of 2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide?
2-(6-azaspiro[2.5]octan-6-yl)-N-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide has a molecular weight of 584.72 g/mol, XLogP of 3.88, 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-[7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridin-5-yl]-4-(2-hydroxyethylsulfonylamino)benzamide is sourced from PubChem (CID 176791669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).