N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide

C18H24F2N6O2S — CID 123666463

IUPACN-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESO=S(=O)(NCCC1CC(F)(F)C1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C18H24F2N6O2S/c19-18(20)9-13(10-18)1-6-24-29(27,28)26-8-7-25(11-17(26)3-4-17)16-14-2-5-21-15(14)22-12-23-16/h2,5,12-13,24H,1,3-4,6-11H2,(H,21,22,23)
InChIKeyGVOKMPBVVYWYBG-UHFFFAOYSA-N
MW426.49 g/mol
LogP1.88
Rot. Bonds6

About N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide

N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (PubChem CID 123666463) has the molecular formula C18H24F2N6O2S and a molecular weight of 426.49 g/mol. Its IUPAC name is N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
PubChem CID123666463
Molecular FormulaC18H24F2N6O2S
Molecular Weight426.49 g/mol
Exact Mass426.16
IUPAC NameN-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
SMILESO=S(=O)(NCCC1CC(F)(F)C1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C18H24F2N6O2S/c19-18(20)9-13(10-18)1-6-24-29(27,28)26-8-7-25(11-17(26)3-4-17)16-14-2-5-21-15(14)22-12-23-16/h2,5,12-13,24H,1,3-4,6-11H2,(H,21,22,23)
InChIKeyGVOKMPBVVYWYBG-UHFFFAOYSA-N
XLogP1.88
TPSA94.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.49
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide with MolForge

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Related Compounds

N-[2-[1-(2,3-dihydroxypropanoyl)pyrrolidin-3-yl]ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 123945546
4,4-bis(fluoromethyl)-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]cyclohexane-1-carboxamide
CID 123668531
N-(phenylmethoxymethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 123464932
N-[[1-(3-hydroxypropanoyl)azetidin-3-yl]methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 123648675
N-[[(2S)-4,4-difluoro-1-methylsulfonylpyrrolidin-2-yl]methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 118649789
N-(azetidin-3-yl)-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 118649761
N,N-dibenzyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 57411536
N-methyl-N-[(4-methylphenyl)methyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 118649779
N-[(4-tert-butylcyclohexyl)methyl]-N-methyl-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 57410946
2-methyl-1,1-dioxo-N-[[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]sulfonyl]thiane-3-carboxamide
CID 123793070
N-methyl-N-(pyridin-2-ylmethyl)-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide
CID 57410453
N-[(3,3-difluorocyclobutyl)methyl]-5-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-azaspiro[2.5]octane-8-carboxamide
CID 135289860

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The IUPAC name of N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide (CID 123666463) is N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide.
What is the SMILES notation for N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The canonical SMILES for N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is O=S(=O)(NCCC1CC(F)(F)C1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
The InChIKey is GVOKMPBVVYWYBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F2N6O2S/c19-18(20)9-13(10-18)1-6-24-29(27,28)26-8-7-25(11-17(26)3-4-17)16-14-2-5-21-15(14)22-12-23-16/h2,5,12-13,24H,1,3-4,6-11H2,(H,21,22,23).
What are the key properties of N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide?
N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide has a molecular weight of 426.49 g/mol, XLogP of 1.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,3-difluorocyclobutyl)ethyl]-7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-sulfonamide is sourced from PubChem (CID 123666463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).