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

C19H22N6O2S — CID 129236767

IUPAC2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C19H22N6O2S/c1-14(2)11-28(26,27)24-12-19(13-24,5-6-20)25-10-15(9-23-25)16-3-7-21-18-17(16)4-8-22-18/h3-4,7-10,14H,5,11-13H2,1-2H3,(H,21,22)
InChIKeyZDQIXJDZKHFAJT-UHFFFAOYSA-N
MW398.49 g/mol
LogP2.34
Rot. Bonds6

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

2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 129236767) has the molecular formula C19H22N6O2S and a molecular weight of 398.49 g/mol. Its IUPAC name is 2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID129236767
Molecular FormulaC19H22N6O2S
Molecular Weight398.49 g/mol
Exact Mass398.15
IUPAC Name2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCC(C)CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1
InChIInChI=1S/C19H22N6O2S/c1-14(2)11-28(26,27)24-12-19(13-24,5-6-20)25-10-15(9-23-25)16-3-7-21-18-17(16)4-8-22-18/h3-4,7-10,14H,5,11-13H2,1-2H3,(H,21,22)
InChIKeyZDQIXJDZKHFAJT-UHFFFAOYSA-N
XLogP2.34
TPSA107.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 129236767) is 2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CC(C)CS(=O)(=O)N1CC(CC#N)(n2cc(-c3ccnc4[nH]ccc34)cn2)C1.
What is the InChIKey of 2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is ZDQIXJDZKHFAJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6O2S/c1-14(2)11-28(26,27)24-12-19(13-24,5-6-20)25-10-15(9-23-25)16-3-7-21-18-17(16)4-8-22-18/h3-4,7-10,14H,5,11-13H2,1-2H3,(H,21,22).
What are the key properties of 2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 398.49 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methylpropylsulfonyl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 129236767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).