3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine

C20H21FN6O2S — CID 155516368

IUPAC3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine
SMILESCCS(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2nc(N[C@@H](C)c3ccc(F)cn3)ccc12
InChIInChI=1S/C20H21FN6O2S/c1-4-30(28,29)17-11-27(19-9-12(2)25-26-19)20-15(17)6-8-18(24-20)23-13(3)16-7-5-14(21)10-22-16/h5-11,13H,4H2,1-3H3,(H,23,24)(H,25,26)/t13-/m0/s1
InChIKeyUDOCNBYJBDSRQS-ZDUSSCGKSA-N
MW428.49 g/mol
LogP3.56
Rot. Bonds6

About 3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine

3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine (PubChem CID 155516368) has the molecular formula C20H21FN6O2S and a molecular weight of 428.49 g/mol. Its IUPAC name is 3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine.

Molecular Properties

Compound Name3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine
PubChem CID155516368
Molecular FormulaC20H21FN6O2S
Molecular Weight428.49 g/mol
Exact Mass428.14
IUPAC Name3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine
SMILESCCS(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2nc(N[C@@H](C)c3ccc(F)cn3)ccc12
InChIInChI=1S/C20H21FN6O2S/c1-4-30(28,29)17-11-27(19-9-12(2)25-26-19)20-15(17)6-8-18(24-20)23-13(3)16-7-5-14(21)10-22-16/h5-11,13H,4H2,1-3H3,(H,23,24)(H,25,26)/t13-/m0/s1
InChIKeyUDOCNBYJBDSRQS-ZDUSSCGKSA-N
XLogP3.56
TPSA105.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-Dimethyl-4-[(6r)-6-Methyl-5-(1h-Pyrrolo[2,3-B]pyridin-4-Yl)-4,5,6,7-Tetrahydropyrazolo[1,5-A]pyrazin-3-Yl]benzenesulfonamide
CID 86306050
6-(2h-Indazol-4-Yl)-1-Methyl-N-[3-(Methylsulfonyl)propyl]-1h-Pyrazolo[3,4-D]pyrimidin-4-Amine
CID 44181062
10-(Benzenesulfonyl)-2-piperazin-1-yl-1,8,12-triazatricyclo[7.3.0.03,7]dodeca-2,7,9,11-tetraene
CID 46889472
5-Cyclopropyl-N2-(2,6-difluoro-4-(methylsulfonyl)phenyl)-N2-methyl-6-(1-methyl-1H-imidazol-4-yl)-N4-(5-methyl-1H-pyrazol-3-yl)pyrimidine-2,4-diamine
CID 169155658
Arylpyrazole, 25
CID 44143425
N-[(1S)-1-(5-fluoropyridin-2-yl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)-3-[(oxetan-3-yl)sulfonyl]-1H-pyrrolo[2,3-b]pyridin-6-amine
CID 138105933
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
CID 118720612
(6R)-6-methyl-3-(4-methylsulfonylphenyl)-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine
CID 118720613
1-(1H-benzimidazol-4-yl)-N-[(E)-(4-methylsulfonylphenyl)methylideneamino]pyrazolo[3,4-d]pyrimidin-4-amine
CID 10432939
6-(1h-Indazol-4-yl)-1-methyl-n-(4-(methylsulfonyl)phenyl)-1h-pyrazolo[3,4-d]pyrimidin-4-amine
CID 44180268
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CID 54674292
N-(2-methyl-4-pyridinyl)-5-(3-methylsulfonylphenyl)-[1,2,4]triazolo[1,5-a]pyridin-2-amine
CID 59186216

Frequently Asked Questions

What is the IUPAC name of 3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine?
The IUPAC name of 3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine (CID 155516368) is 3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine.
What is the SMILES notation for 3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine?
The canonical SMILES for 3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine is CCS(=O)(=O)c1cn(-c2cc(C)[nH]n2)c2nc(N[C@@H](C)c3ccc(F)cn3)ccc12.
What is the InChIKey of 3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine?
The InChIKey is UDOCNBYJBDSRQS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21FN6O2S/c1-4-30(28,29)17-11-27(19-9-12(2)25-26-19)20-15(17)6-8-18(24-20)23-13(3)16-7-5-14(21)10-22-16/h5-11,13H,4H2,1-3H3,(H,23,24)(H,25,26)/t13-/m0/s1.
What are the key properties of 3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine?
3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine has a molecular weight of 428.49 g/mol, XLogP of 3.56, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethylsulfonyl-N-[(1S)-1-(5-fluoro-2-pyridinyl)ethyl]-1-(5-methyl-1H-pyrazol-3-yl)pyrrolo[2,3-b]pyridin-6-amine is sourced from PubChem (CID 155516368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).