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

C26H25N9O2S — CID 67391004

IUPAC3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C26H25N9O2S/c27-8-7-26(35-15-20(14-32-35)24-23-4-9-29-25(23)31-18-30-24)16-33(17-26)21-5-10-34(11-6-21)38(36,37)22-3-1-2-19(12-22)13-28/h1-4,9,12,14-15,18,21H,5-7,10-11,16-17H2,(H,29,30,31)
InChIKeyLHNVUHXNJWADTE-UHFFFAOYSA-N
MW527.61 g/mol
LogP2.47
Rot. Bonds6

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

3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 67391004) has the molecular formula C26H25N9O2S and a molecular weight of 527.61 g/mol. Its IUPAC name is 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID67391004
Molecular FormulaC26H25N9O2S
Molecular Weight527.61 g/mol
Exact Mass527.19
IUPAC Name3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)C1
InChIInChI=1S/C26H25N9O2S/c27-8-7-26(35-15-20(14-32-35)24-23-4-9-29-25(23)31-18-30-24)16-33(17-26)21-5-10-34(11-6-21)38(36,37)22-3-1-2-19(12-22)13-28/h1-4,9,12,14-15,18,21H,5-7,10-11,16-17H2,(H,29,30,31)
InChIKeyLHNVUHXNJWADTE-UHFFFAOYSA-N
XLogP2.47
TPSA147.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.61
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile (CID 67391004) is 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile is N#CCC1(n2cc(-c3ncnc4[nH]ccc34)cn2)CN(C2CCN(S(=O)(=O)c3cccc(C#N)c3)CC2)C1.
What is the InChIKey of 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is LHNVUHXNJWADTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N9O2S/c27-8-7-26(35-15-20(14-32-35)24-23-4-9-29-25(23)31-18-30-24)16-33(17-26)21-5-10-34(11-6-21)38(36,37)22-3-1-2-19(12-22)13-28/h1-4,9,12,14-15,18,21H,5-7,10-11,16-17H2,(H,29,30,31).
What are the key properties of 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 527.61 g/mol, XLogP of 2.47, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(cyanomethyl)-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-1-yl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 67391004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).