1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid

C16H17N7O2S — CID 155210813

IUPAC1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
SMILESCC(N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1)S(=O)O
InChIInChI=1S/C16H17N7O2S/c1-11(26(24)25)22-8-16(9-22,3-4-17)23-7-12(6-21-23)14-13-2-5-18-15(13)20-10-19-14/h2,5-7,10-11H,3,8-9H2,1H3,(H,24,25)(H,18,19,20)
InChIKeyWUQALBYIFXXYDB-UHFFFAOYSA-N
MW371.43 g/mol
LogP1.31
Rot. Bonds5

About 1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid

1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid (PubChem CID 155210813) has the molecular formula C16H17N7O2S and a molecular weight of 371.43 g/mol. Its IUPAC name is 1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid.

Molecular Properties

Compound Name1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
PubChem CID155210813
Molecular FormulaC16H17N7O2S
Molecular Weight371.43 g/mol
Exact Mass371.12
IUPAC Name1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid
SMILESCC(N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1)S(=O)O
InChIInChI=1S/C16H17N7O2S/c1-11(26(24)25)22-8-16(9-22,3-4-17)23-7-12(6-21-23)14-13-2-5-18-15(13)20-10-19-14/h2,5-7,10-11H,3,8-9H2,1H3,(H,24,25)(H,18,19,20)
InChIKeyWUQALBYIFXXYDB-UHFFFAOYSA-N
XLogP1.31
TPSA123.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.43
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate
CID 142767872
dihydroxy(oxo)phosphanium;2-[1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67017228
2-[1-(3-methoxypropanoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 177254063
2-[2,2-dideuterio-1-ethylsulfonyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 73296779
2-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-4-yl]acetonitrile
CID 57478053
2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylacetic acid
CID 129132375
2-[1-(4-methylcyclohexyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 145187220
4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]-N-(1,1,1-trifluoropropan-2-yl)benzamide
CID 71143548
2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 67391744
2-[1-(S-cyclopropyl-N-ethylsulfonimidoyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
CID 152844277
5-[2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethyl]pyridine-2-carboxamide
CID 123607930
3-(cyanomethyl)-N,N-dimethyl-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]cyclobutane-1-sulfonamide
CID 159390267

Frequently Asked Questions

What is the IUPAC name of 1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid?
The IUPAC name of 1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid (CID 155210813) is 1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid.
What is the SMILES notation for 1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid?
The canonical SMILES for 1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid is CC(N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1)S(=O)O.
What is the InChIKey of 1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid?
The InChIKey is WUQALBYIFXXYDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N7O2S/c1-11(26(24)25)22-8-16(9-22,3-4-17)23-7-12(6-21-23)14-13-2-5-18-15(13)20-10-19-14/h2,5-7,10-11H,3,8-9H2,1H3,(H,24,25)(H,18,19,20).
What are the key properties of 1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid?
1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid has a molecular weight of 371.43 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]ethanesulfinic acid is sourced from PubChem (CID 155210813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).