N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide

C29H37FN6O4S — CID 176791564

IUPACN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(C)(F)C3)c21
InChIInChI=1S/C29H37FN6O4S/c1-28(30)8-13-36(19-28)26-25-20(5-12-34(25)2)17-23(32-26)27(38)33-22-4-3-21(41(39,40)31-11-16-37)18-24(22)35-14-9-29(6-7-29)10-15-35/h3-5,12,17-18,31,37H,6-11,13-16,19H2,1-2H3,(H,33,38)
InChIKeyANOSNTQJCQFEGA-UHFFFAOYSA-N
MW584.72 g/mol
LogP3.41
Rot. Bonds8

About N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 176791564) has the molecular formula C29H37FN6O4S and a molecular weight of 584.72 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID176791564
Molecular FormulaC29H37FN6O4S
Molecular Weight584.72 g/mol
Exact Mass584.26
IUPAC NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCn1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(C)(F)C3)c21
InChIInChI=1S/C29H37FN6O4S/c1-28(30)8-13-36(19-28)26-25-20(5-12-34(25)2)17-23(32-26)27(38)33-22-4-3-21(41(39,40)31-11-16-37)18-24(22)35-14-9-29(6-7-29)10-15-35/h3-5,12,17-18,31,37H,6-11,13-16,19H2,1-2H3,(H,33,38)
InChIKeyANOSNTQJCQFEGA-UHFFFAOYSA-N
XLogP3.41
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 ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide (CID 176791564) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide is Cn1ccc2cc(C(=O)Nc3ccc(S(=O)(=O)NCCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(C)(F)C3)c21.
What is the InChIKey of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is ANOSNTQJCQFEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37FN6O4S/c1-28(30)8-13-36(19-28)26-25-20(5-12-34(25)2)17-23(32-26)27(38)33-22-4-3-21(41(39,40)31-11-16-37)18-24(22)35-14-9-29(6-7-29)10-15-35/h3-5,12,17-18,31,37H,6-11,13-16,19H2,1-2H3,(H,33,38).
What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide?
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 584.72 g/mol, XLogP of 3.41, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfamoyl)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methylpyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 176791564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).