2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile

C21H24FN7O2S — CID 58431314

IUPAC2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4c(F)cnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C21H24FN7O2S/c1-32(30,31)28-8-3-16(4-9-28)27-13-21(14-27,5-6-23)29-12-15(10-26-29)19-17-2-7-24-20(17)25-11-18(19)22/h2,7,10-12,16H,3-5,8-9,13-14H2,1H3,(H,24,25)
InChIKeyXCIJORQNJVXXGZ-UHFFFAOYSA-N
MW457.54 g/mol
LogP1.91
Rot. Bonds5

About 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile

2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile (PubChem CID 58431314) has the molecular formula C21H24FN7O2S and a molecular weight of 457.54 g/mol. Its IUPAC name is 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile
PubChem CID58431314
Molecular FormulaC21H24FN7O2S
Molecular Weight457.54 g/mol
Exact Mass457.17
IUPAC Name2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile
SMILESCS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4c(F)cnc5[nH]ccc45)cn3)C2)CC1
InChIInChI=1S/C21H24FN7O2S/c1-32(30,31)28-8-3-16(4-9-28)27-13-21(14-27,5-6-23)29-12-15(10-26-29)19-17-2-7-24-20(17)25-11-18(19)22/h2,7,10-12,16H,3-5,8-9,13-14H2,1H3,(H,24,25)
InChIKeyXCIJORQNJVXXGZ-UHFFFAOYSA-N
XLogP1.91
TPSA110.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.54
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile (CID 58431314) is 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile is CS(=O)(=O)N1CCC(N2CC(CC#N)(n3cc(-c4c(F)cnc5[nH]ccc45)cn3)C2)CC1.
What is the InChIKey of 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile?
The InChIKey is XCIJORQNJVXXGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN7O2S/c1-32(30,31)28-8-3-16(4-9-28)27-13-21(14-27,5-6-23)29-12-15(10-26-29)19-17-2-7-24-20(17)25-11-18(19)22/h2,7,10-12,16H,3-5,8-9,13-14H2,1H3,(H,24,25).
What are the key properties of 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile?
2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile has a molecular weight of 457.54 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-4-yl)pyrazol-1-yl]-1-(1-methylsulfonylpiperidin-4-yl)azetidin-3-yl]acetonitrile is sourced from PubChem (CID 58431314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).