N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide

C24H27F2N3O3S — CID 160706436

IUPACN-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(N2CCC3(CC2)CC3(F)F)c(-c2cn(C)c(=O)c3c2C=CC3)c1
InChIInChI=1S/C24H27F2N3O3S/c1-3-33(31,32)27-16-7-8-21(29-11-9-23(10-12-29)15-24(23,25)26)19(13-16)20-14-28(2)22(30)18-6-4-5-17(18)20/h4-5,7-8,13-14,27H,3,6,9-12,15H2,1-2H3
InChIKeyRRHCXJIYIRRNIY-UHFFFAOYSA-N
MW475.56 g/mol
LogP4.01
Rot. Bonds5

About N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide

N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide (PubChem CID 160706436) has the molecular formula C24H27F2N3O3S and a molecular weight of 475.56 g/mol. Its IUPAC name is N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide.

Molecular Properties

Compound NameN-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide
PubChem CID160706436
Molecular FormulaC24H27F2N3O3S
Molecular Weight475.56 g/mol
Exact Mass475.17
IUPAC NameN-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide
SMILESCCS(=O)(=O)Nc1ccc(N2CCC3(CC2)CC3(F)F)c(-c2cn(C)c(=O)c3c2C=CC3)c1
InChIInChI=1S/C24H27F2N3O3S/c1-3-33(31,32)27-16-7-8-21(29-11-9-23(10-12-29)15-24(23,25)26)19(13-16)20-14-28(2)22(30)18-6-4-5-17(18)20/h4-5,7-8,13-14,27H,3,6,9-12,15H2,1-2H3
InChIKeyRRHCXJIYIRRNIY-UHFFFAOYSA-N
XLogP4.01
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.56
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide?
The IUPAC name of N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide (CID 160706436) is N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide.
What is the SMILES notation for N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide?
The canonical SMILES for N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide is CCS(=O)(=O)Nc1ccc(N2CCC3(CC2)CC3(F)F)c(-c2cn(C)c(=O)c3c2C=CC3)c1.
What is the InChIKey of N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide?
The InChIKey is RRHCXJIYIRRNIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27F2N3O3S/c1-3-33(31,32)27-16-7-8-21(29-11-9-23(10-12-29)15-24(23,25)26)19(13-16)20-14-28(2)22(30)18-6-4-5-17(18)20/h4-5,7-8,13-14,27H,3,6,9-12,15H2,1-2H3.
What are the key properties of N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide?
N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide has a molecular weight of 475.56 g/mol, XLogP of 4.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-3-(2-methyl-1-oxo-7H-cyclopenta[c]pyridin-4-yl)phenyl]ethanesulfonamide is sourced from PubChem (CID 160706436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).