4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one

C23H25F2N3O3S — CID 157225042

IUPAC4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one
SMILESCCS(=O)(=O)c1cnc(N2CCC3(CC2)CC3(F)F)c(-c2cn(C)c(=O)c3c2C=CC3)c1
InChIInChI=1S/C23H25F2N3O3S/c1-3-32(30,31)15-11-18(19-13-27(2)21(29)17-6-4-5-16(17)19)20(26-12-15)28-9-7-22(8-10-28)14-23(22,24)25/h4-5,11-13H,3,6-10,14H2,1-2H3
InChIKeyRJJDAOYTHRXSGL-UHFFFAOYSA-N
MW461.53 g/mol
LogP3.44
Rot. Bonds4

About 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one

4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one (PubChem CID 157225042) has the molecular formula C23H25F2N3O3S and a molecular weight of 461.53 g/mol. Its IUPAC name is 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one.

Molecular Properties

Compound Name4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one
PubChem CID157225042
Molecular FormulaC23H25F2N3O3S
Molecular Weight461.53 g/mol
Exact Mass461.16
IUPAC Name4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one
SMILESCCS(=O)(=O)c1cnc(N2CCC3(CC2)CC3(F)F)c(-c2cn(C)c(=O)c3c2C=CC3)c1
InChIInChI=1S/C23H25F2N3O3S/c1-3-32(30,31)15-11-18(19-13-27(2)21(29)17-6-4-5-16(17)19)20(26-12-15)28-9-7-22(8-10-28)14-23(22,24)25/h4-5,11-13H,3,6-10,14H2,1-2H3
InChIKeyRJJDAOYTHRXSGL-UHFFFAOYSA-N
XLogP3.44
TPSA72.27 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.53
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one?
The IUPAC name of 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one (CID 157225042) is 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one.
What is the SMILES notation for 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one?
The canonical SMILES for 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one is CCS(=O)(=O)c1cnc(N2CCC3(CC2)CC3(F)F)c(-c2cn(C)c(=O)c3c2C=CC3)c1.
What is the InChIKey of 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one?
The InChIKey is RJJDAOYTHRXSGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F2N3O3S/c1-3-32(30,31)15-11-18(19-13-27(2)21(29)17-6-4-5-16(17)19)20(26-12-15)28-9-7-22(8-10-28)14-23(22,24)25/h4-5,11-13H,3,6-10,14H2,1-2H3.
What are the key properties of 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one?
4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one has a molecular weight of 461.53 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2,2-difluoro-6-azaspiro[2.5]octan-6-yl)-5-ethylsulfonyl-3-pyridinyl]-2-methyl-7H-cyclopenta[c]pyridin-1-one is sourced from PubChem (CID 157225042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).