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

C21H19N7O2S — CID 155512428

IUPAC4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)cc1
InChIInChI=1S/C21H19N7O2S/c22-11-15-1-3-18(4-2-15)31(29,30)27-9-6-17(7-10-27)28-13-16(12-26-28)20-19-5-8-23-21(19)25-14-24-20/h1-5,8,12-14,17H,6-7,9-10H2,(H,23,24,25)
InChIKeyVGRWSBYHZZPDCQ-UHFFFAOYSA-N
MW433.50 g/mol
LogP2.72
Rot. Bonds4

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

4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile (PubChem CID 155512428) has the molecular formula C21H19N7O2S and a molecular weight of 433.50 g/mol. Its IUPAC name is 4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile
PubChem CID155512428
Molecular FormulaC21H19N7O2S
Molecular Weight433.50 g/mol
Exact Mass433.13
IUPAC Name4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)cc1
InChIInChI=1S/C21H19N7O2S/c22-11-15-1-3-18(4-2-15)31(29,30)27-9-6-17(7-10-27)28-13-16(12-26-28)20-19-5-8-23-21(19)25-14-24-20/h1-5,8,12-14,17H,6-7,9-10H2,(H,23,24,25)
InChIKeyVGRWSBYHZZPDCQ-UHFFFAOYSA-N
XLogP2.72
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile (CID 155512428) is 4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)N2CCC(n3cc(-c4ncnc5[nH]ccc45)cn3)CC2)cc1.
What is the InChIKey of 4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
The InChIKey is VGRWSBYHZZPDCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O2S/c22-11-15-1-3-18(4-2-15)31(29,30)27-9-6-17(7-10-27)28-13-16(12-26-28)20-19-5-8-23-21(19)25-14-24-20/h1-5,8,12-14,17H,6-7,9-10H2,(H,23,24,25).
What are the key properties of 4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile?
4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile has a molecular weight of 433.50 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]piperidin-1-yl]sulfonylbenzonitrile is sourced from PubChem (CID 155512428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).