2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid

C19H18FN5O3S — CID 123654617

IUPAC2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid
SMILESO=C(c1ccc(F)c(S(=O)O)c1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C19H18FN5O3S/c20-14-2-1-12(9-15(14)29(27)28)18(26)25-8-7-24(10-19(25)4-5-19)17-13-3-6-21-16(13)22-11-23-17/h1-3,6,9,11H,4-5,7-8,10H2,(H,27,28)(H,21,22,23)
InChIKeyFOGFUEMHGROJJZ-UHFFFAOYSA-N
MW415.45 g/mol
LogP2.17
Rot. Bonds3

About 2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid

2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid (PubChem CID 123654617) has the molecular formula C19H18FN5O3S and a molecular weight of 415.45 g/mol. Its IUPAC name is 2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid.

Molecular Properties

Compound Name2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid
PubChem CID123654617
Molecular FormulaC19H18FN5O3S
Molecular Weight415.45 g/mol
Exact Mass415.11
IUPAC Name2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid
SMILESO=C(c1ccc(F)c(S(=O)O)c1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2
InChIInChI=1S/C19H18FN5O3S/c20-14-2-1-12(9-15(14)29(27)28)18(26)25-8-7-24(10-19(25)4-5-19)17-13-3-6-21-16(13)22-11-23-17/h1-3,6,9,11H,4-5,7-8,10H2,(H,27,28)(H,21,22,23)
InChIKeyFOGFUEMHGROJJZ-UHFFFAOYSA-N
XLogP2.17
TPSA102.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.45
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

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Related Compounds

(3-hydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123709955
[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]-(1H-pyrrol-2-yl)methanone
CID 141290904
[4-(3-aminopropylsulfonyl)phenyl]-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 70808325
(2,3-dihydroxyphenyl)-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 123344595
tert-butyl 7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carboxylate
CID 57477280
2-(4-chlorophenoxy)-1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethanone
CID 121342032
1H-indol-2-yl-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]methanone
CID 66898326
1-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]cyclopropane-1-carbonitrile
CID 57477363
5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]thiophene-2-carbonitrile
CID 57477383
CID 123458282
CID 123458282
1-methyl-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]pyrrole-3-sulfonamide
CID 66899190
4-[1,1-difluoro-2-oxo-2-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octan-4-yl]ethyl]benzonitrile
CID 66898652

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid?
The IUPAC name of 2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid (CID 123654617) is 2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid.
What is the SMILES notation for 2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid?
The canonical SMILES for 2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid is O=C(c1ccc(F)c(S(=O)O)c1)N1CCN(c2ncnc3[nH]ccc23)CC12CC2.
What is the InChIKey of 2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid?
The InChIKey is FOGFUEMHGROJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18FN5O3S/c20-14-2-1-12(9-15(14)29(27)28)18(26)25-8-7-24(10-19(25)4-5-19)17-13-3-6-21-16(13)22-11-23-17/h1-3,6,9,11H,4-5,7-8,10H2,(H,27,28)(H,21,22,23).
What are the key properties of 2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid?
2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid has a molecular weight of 415.45 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-5-[7-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)-4,7-diazaspiro[2.5]octane-4-carbonyl]benzenesulfinic acid is sourced from PubChem (CID 123654617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).