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

C29H39FN6O4S — CID 176791615

IUPACN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCN1CCc2cc(C(=O)Nc3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(C)(F)C3)c21
InChIInChI=1S/C29H39FN6O4S/c1-28(30)8-12-36(19-28)26-25-20(5-11-34(25)2)17-23(31-26)27(38)32-22-4-3-21(33-41(39,40)16-15-37)18-24(22)35-13-9-29(6-7-29)10-14-35/h3-4,17-18,33,37H,5-16,19H2,1-2H3,(H,32,38)
InChIKeyAWFOSFLOWVCSAC-UHFFFAOYSA-N
MW586.73 g/mol
LogP3.38
Rot. Bonds8

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

N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide (PubChem CID 176791615) has the molecular formula C29H39FN6O4S and a molecular weight of 586.73 g/mol. Its IUPAC name is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide.

Molecular Properties

Compound NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide
PubChem CID176791615
Molecular FormulaC29H39FN6O4S
Molecular Weight586.73 g/mol
Exact Mass586.27
IUPAC NameN-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide
SMILESCN1CCc2cc(C(=O)Nc3ccc(NS(=O)(=O)CCO)cc3N3CCC4(CC3)CC4)nc(N3CCC(C)(F)C3)c21
InChIInChI=1S/C29H39FN6O4S/c1-28(30)8-12-36(19-28)26-25-20(5-11-34(25)2)17-23(31-26)27(38)32-22-4-3-21(33-41(39,40)16-15-37)18-24(22)35-13-9-29(6-7-29)10-14-35/h3-4,17-18,33,37H,5-16,19H2,1-2H3,(H,32,38)
InChIKeyAWFOSFLOWVCSAC-UHFFFAOYSA-N
XLogP3.38
TPSA118.11 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500586.73
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[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-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide?
The IUPAC name of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide (CID 176791615) is N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide.
What is the SMILES notation for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide?
The canonical SMILES for N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide is CN1CCc2cc(C(=O)Nc3ccc(NS(=O)(=O)CCO)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-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide?
The InChIKey is AWFOSFLOWVCSAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39FN6O4S/c1-28(30)8-12-36(19-28)26-25-20(5-11-34(25)2)17-23(31-26)27(38)32-22-4-3-21(33-41(39,40)16-15-37)18-24(22)35-13-9-29(6-7-29)10-14-35/h3-4,17-18,33,37H,5-16,19H2,1-2H3,(H,32,38).
What are the key properties of N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide?
N-[2-(6-azaspiro[2.5]octan-6-yl)-4-(2-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide has a molecular weight of 586.73 g/mol, XLogP of 3.38, 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-hydroxyethylsulfonylamino)phenyl]-7-(3-fluoro-3-methylpyrrolidin-1-yl)-1-methyl-2,3-dihydropyrrolo[2,3-c]pyridine-5-carboxamide is sourced from PubChem (CID 176791615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).