2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

C23H26N10O2S — CID 67391506

IUPAC2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1ccc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)n1
InChIInChI=1S/C23H26N10O2S/c1-30-9-5-20(29-30)36(34,35)32-10-3-18(4-11-32)31-14-23(15-31,6-7-24)33-13-17(12-28-33)21-19-2-8-25-22(19)27-16-26-21/h2,5,8-9,12-13,16,18H,3-4,6,10-11,14-15H2,1H3,(H,25,26,27)
InChIKeyCTKQRINFSGLLTR-UHFFFAOYSA-N
MW506.60 g/mol
LogP1.33
Rot. Bonds6

About 2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile

2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (PubChem CID 67391506) has the molecular formula C23H26N10O2S and a molecular weight of 506.60 g/mol. Its IUPAC name is 2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
PubChem CID67391506
Molecular FormulaC23H26N10O2S
Molecular Weight506.60 g/mol
Exact Mass506.20
IUPAC Name2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile
SMILESCn1ccc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)n1
InChIInChI=1S/C23H26N10O2S/c1-30-9-5-20(29-30)36(34,35)32-10-3-18(4-11-32)31-14-23(15-31,6-7-24)33-13-17(12-28-33)21-19-2-8-25-22(19)27-16-26-21/h2,5,8-9,12-13,16,18H,3-4,6,10-11,14-15H2,1H3,(H,25,26,27)
InChIKeyCTKQRINFSGLLTR-UHFFFAOYSA-N
XLogP1.33
TPSA141.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.60
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The IUPAC name of 2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile (CID 67391506) is 2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile.
What is the SMILES notation for 2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The canonical SMILES for 2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is Cn1ccc(S(=O)(=O)N2CCC(N3CC(CC#N)(n4cc(-c5ncnc6[nH]ccc56)cn4)C3)CC2)n1.
What is the InChIKey of 2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
The InChIKey is CTKQRINFSGLLTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N10O2S/c1-30-9-5-20(29-30)36(34,35)32-10-3-18(4-11-32)31-14-23(15-31,6-7-24)33-13-17(12-28-33)21-19-2-8-25-22(19)27-16-26-21/h2,5,8-9,12-13,16,18H,3-4,6,10-11,14-15H2,1H3,(H,25,26,27).
What are the key properties of 2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile?
2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile has a molecular weight of 506.60 g/mol, XLogP of 1.33, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[1-(1-methylpyrazol-3-yl)sulfonylpiperidin-4-yl]-3-[4-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrazol-1-yl]azetidin-3-yl]acetonitrile is sourced from PubChem (CID 67391506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).