3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile

C24H25N7O2S — CID 59589224

IUPAC3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile
SMILESCCS(=O)(=O)c1cc(N2CCC(C(CC#N)n3ccc(-c4ncnc5[nH]ccc45)c3)C2)ccn1
InChIInChI=1S/C24H25N7O2S/c1-2-34(32,33)22-13-19(4-9-26-22)30-11-6-17(14-30)21(3-8-25)31-12-7-18(15-31)23-20-5-10-27-24(20)29-16-28-23/h4-5,7,9-10,12-13,15-17,21H,2-3,6,11,14H2,1H3,(H,27,28,29)
InChIKeyGUKHLLHCNUOLHV-UHFFFAOYSA-N
MW475.58 g/mol
LogP3.60
Rot. Bonds7

About 3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile

3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile (PubChem CID 59589224) has the molecular formula C24H25N7O2S and a molecular weight of 475.58 g/mol. Its IUPAC name is 3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile
PubChem CID59589224
Molecular FormulaC24H25N7O2S
Molecular Weight475.58 g/mol
Exact Mass475.18
IUPAC Name3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile
SMILESCCS(=O)(=O)c1cc(N2CCC(C(CC#N)n3ccc(-c4ncnc5[nH]ccc45)c3)C2)ccn1
InChIInChI=1S/C24H25N7O2S/c1-2-34(32,33)22-13-19(4-9-26-22)30-11-6-17(14-30)21(3-8-25)31-12-7-18(15-31)23-20-5-10-27-24(20)29-16-28-23/h4-5,7,9-10,12-13,15-17,21H,2-3,6,11,14H2,1H3,(H,27,28,29)
InChIKeyGUKHLLHCNUOLHV-UHFFFAOYSA-N
XLogP3.60
TPSA120.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.58
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile?
The IUPAC name of 3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile (CID 59589224) is 3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile.
What is the SMILES notation for 3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile?
The canonical SMILES for 3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile is CCS(=O)(=O)c1cc(N2CCC(C(CC#N)n3ccc(-c4ncnc5[nH]ccc45)c3)C2)ccn1.
What is the InChIKey of 3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile?
The InChIKey is GUKHLLHCNUOLHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N7O2S/c1-2-34(32,33)22-13-19(4-9-26-22)30-11-6-17(14-30)21(3-8-25)31-12-7-18(15-31)23-20-5-10-27-24(20)29-16-28-23/h4-5,7,9-10,12-13,15-17,21H,2-3,6,11,14H2,1H3,(H,27,28,29).
What are the key properties of 3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile?
3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile has a molecular weight of 475.58 g/mol, XLogP of 3.60, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(2-ethylsulfonyl-4-pyridinyl)pyrrolidin-3-yl]-3-[3-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrol-1-yl]propanenitrile is sourced from PubChem (CID 59589224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).