4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

C22H24N8O2S — CID 58431427

IUPAC4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4c(C#N)cnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C22H24N8O2S/c1-33(31,32)29-8-3-18(4-9-29)28-14-22(15-28,5-6-23)30-13-17(12-27-30)20-16(10-24)11-26-21-19(20)2-7-25-21/h2,7,11-13,18H,3-5,8-9,14-15H2,1H3,(H,25,26)
InChIKeyNNAQUTDWXVJFOU-UHFFFAOYSA-N
MW464.56 g/mol
LogP1.65
Rot. Bonds5

About 4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile

4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (PubChem CID 58431427) has the molecular formula C22H24N8O2S and a molecular weight of 464.56 g/mol. Its IUPAC name is 4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.

Molecular Properties

Compound Name4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
PubChem CID58431427
Molecular FormulaC22H24N8O2S
Molecular Weight464.56 g/mol
Exact Mass464.17
IUPAC Name4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile
SMILESCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4c(C#N)cnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C22H24N8O2S/c1-33(31,32)29-8-3-18(4-9-29)28-14-22(15-28,5-6-23)30-13-17(12-27-30)20-16(10-24)11-26-21-19(20)2-7-25-21/h2,7,11-13,18H,3-5,8-9,14-15H2,1H3,(H,25,26)
InChIKeyNNAQUTDWXVJFOU-UHFFFAOYSA-N
XLogP1.65
TPSA134.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The IUPAC name of 4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile (CID 58431427) is 4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile.
What is the SMILES notation for 4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The canonical SMILES for 4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is CS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4c(C#N)cnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of 4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
The InChIKey is NNAQUTDWXVJFOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N8O2S/c1-33(31,32)29-8-3-18(4-9-29)28-14-22(15-28,5-6-23)30-13-17(12-27-30)20-16(10-24)11-26-21-19(20)2-7-25-21/h2,7,11-13,18H,3-5,8-9,14-15H2,1H3,(H,25,26).
What are the key properties of 4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile?
4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile has a molecular weight of 464.56 g/mol, XLogP of 1.65, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[3-(cyanomethyl)-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]pyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-5-carbonitrile is sourced from PubChem (CID 58431427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).