2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C17H17FN6O2S — CID 129236766

IUPAC2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C17H17FN6O2S/c1-2-27(25,26)23-10-17(11-23,4-5-19)24-9-12(7-22-24)15-13-3-6-20-16(13)21-8-14(15)18/h3,6-9H,2,4,10-11H2,1H3,(H,20,21)
InChIKeyIAQDLLVWNWQFLK-UHFFFAOYSA-N
MW388.43 g/mol
LogP1.84
Rot. Bonds5

About 2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 129236766) has the molecular formula C17H17FN6O2S and a molecular weight of 388.43 g/mol. Its IUPAC name is 2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID129236766
Molecular FormulaC17H17FN6O2S
Molecular Weight388.43 g/mol
Exact Mass388.11
IUPAC Name2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C17H17FN6O2S/c1-2-27(25,26)23-10-17(11-23,4-5-19)24-9-12(7-22-24)15-13-3-6-20-16(13)21-8-14(15)18/h3,6-9H,2,4,10-11H2,1H3,(H,20,21)
InChIKeyIAQDLLVWNWQFLK-UHFFFAOYSA-N
XLogP1.84
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.43
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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N-[3-cyano-5-[5-[4-(1-methylpyrazol-4-yl)phenyl]-1H-pyrrolo[2,3-b]pyridin-3-yl]phenyl]methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 129236766) is 2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CCS(=O)(=O)N1CC(CC#N)(n2cc(-c3c(F)cnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is IAQDLLVWNWQFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17FN6O2S/c1-2-27(25,26)23-10-17(11-23,4-5-19)24-9-12(7-22-24)15-13-3-6-20-16(13)21-8-14(15)18/h3,6-9H,2,4,10-11H2,1H3,(H,20,21).
What are the key properties of 2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 388.43 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-ethylsulfonyl-3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 129236766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).