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

C21H25N7O2S — CID 58431377

IUPAC2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ccnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C21H25N7O2S/c1-31(29,30)27-10-4-17(5-11-27)26-14-21(15-26,6-7-22)28-13-16(12-25-28)18-2-8-23-20-19(18)3-9-24-20/h2-3,8-9,12-13,17H,4-6,10-11,14-15H2,1H3,(H,23,24)
InChIKeyWQOAJTQMCGXFLM-UHFFFAOYSA-N
MW439.55 g/mol
LogP1.77
Rot. Bonds5

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

2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 58431377) has the molecular formula C21H25N7O2S and a molecular weight of 439.55 g/mol. Its IUPAC name is 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID58431377
Molecular FormulaC21H25N7O2S
Molecular Weight439.55 g/mol
Exact Mass439.18
IUPAC Name2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ccnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C21H25N7O2S/c1-31(29,30)27-10-4-17(5-11-27)26-14-21(15-26,6-7-22)28-13-16(12-25-28)18-2-8-23-20-19(18)3-9-24-20/h2-3,8-9,12-13,17H,4-6,10-11,14-15H2,1H3,(H,23,24)
InChIKeyWQOAJTQMCGXFLM-UHFFFAOYSA-N
XLogP1.77
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.55
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 58431377) is 2-[1-(1-methylsulfonylpiperidin-4-yl)-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-(1-methylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is CS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4ccnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is WQOAJTQMCGXFLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N7O2S/c1-31(29,30)27-10-4-17(5-11-27)26-14-21(15-26,6-7-22)28-13-16(12-25-28)18-2-8-23-20-19(18)3-9-24-20/h2-3,8-9,12-13,17H,4-6,10-11,14-15H2,1H3,(H,23,24).
What are the key properties of 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 439.55 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(1-methylsulfonylpiperidin-4-yl)-3-[4-(1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58431377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).