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

C18H19N7O4S — CID 142767872

IUPACmethyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C18H19N7O4S/c1-12(17(26)29-2)30(27,28)24-9-18(10-24,4-5-19)25-8-13(7-23-25)15-14-3-6-20-16(14)22-11-21-15/h3,6-8,11-12H,4,9-10H2,1-2H3,(H,20,21,22)
InChIKeyAIRXUGZRVQDHOY-UHFFFAOYSA-N
MW429.46 g/mol
LogP0.64
Rot. Bonds6

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

methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate (PubChem CID 142767872) has the molecular formula C18H19N7O4S and a molecular weight of 429.46 g/mol. Its IUPAC name is methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate
PubChem CID142767872
Molecular FormulaC18H19N7O4S
Molecular Weight429.46 g/mol
Exact Mass429.12
IUPAC Namemethyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate
SMILESCOC(=O)C(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C18H19N7O4S/c1-12(17(26)29-2)30(27,28)24-9-18(10-24,4-5-19)25-8-13(7-23-25)15-14-3-6-20-16(14)22-11-21-15/h3,6-8,11-12H,4,9-10H2,1-2H3,(H,20,21,22)
InChIKeyAIRXUGZRVQDHOY-UHFFFAOYSA-N
XLogP0.64
TPSA146.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate?
The IUPAC name of methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate (CID 142767872) is methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate.
What is the SMILES notation for methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate?
The canonical SMILES for methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate is COC(=O)C(C)S(=O)(=O)N1CC(CC#N)(n2cc(-c3ncnc4[nH]ccc34)cn2)C1.
What is the InChIKey of methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate?
The InChIKey is AIRXUGZRVQDHOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N7O4S/c1-12(17(26)29-2)30(27,28)24-9-18(10-24,4-5-19)25-8-13(7-23-25)15-14-3-6-20-16(14)22-11-21-15/h3,6-8,11-12H,4,9-10H2,1-2H3,(H,20,21,22).
What are the key properties of methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate?
methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate has a molecular weight of 429.46 g/mol, XLogP of 0.64, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]sulfonylpropanoate is sourced from PubChem (CID 142767872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).