4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile

C18H18N6O — CID 44590650

IUPAC4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N[C@@H]2CNC(C(=O)N3CCC[C@H]3C#N)C2)cc1C#N
InChIInChI=1S/C18H18N6O/c19-8-12-3-4-14(6-13(12)9-20)23-15-7-17(22-11-15)18(25)24-5-1-2-16(24)10-21/h3-4,6,15-17,22-23H,1-2,5,7,11H2/t15-,16-,17?/m0/s1
InChIKeyIHOFNNLGWKRZBL-PYNWJHIZSA-N
MW334.38 g/mol
LogP1.09
Rot. Bonds3

About 4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile

4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile (PubChem CID 44590650) has the molecular formula C18H18N6O and a molecular weight of 334.38 g/mol. Its IUPAC name is 4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile
PubChem CID44590650
Molecular FormulaC18H18N6O
Molecular Weight334.38 g/mol
Exact Mass334.15
IUPAC Name4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile
SMILESN#Cc1ccc(N[C@@H]2CNC(C(=O)N3CCC[C@H]3C#N)C2)cc1C#N
InChIInChI=1S/C18H18N6O/c19-8-12-3-4-14(6-13(12)9-20)23-15-7-17(22-11-15)18(25)24-5-1-2-16(24)10-21/h3-4,6,15-17,22-23H,1-2,5,7,11H2/t15-,16-,17?/m0/s1
InChIKeyIHOFNNLGWKRZBL-PYNWJHIZSA-N
XLogP1.09
TPSA115.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.38
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile (CID 44590650) is 4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile is N#Cc1ccc(N[C@@H]2CNC(C(=O)N3CCC[C@H]3C#N)C2)cc1C#N.
What is the InChIKey of 4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile?
The InChIKey is IHOFNNLGWKRZBL-PYNWJHIZSA-N. The full InChI is InChI=1S/C18H18N6O/c19-8-12-3-4-14(6-13(12)9-20)23-15-7-17(22-11-15)18(25)24-5-1-2-16(24)10-21/h3-4,6,15-17,22-23H,1-2,5,7,11H2/t15-,16-,17?/m0/s1.
What are the key properties of 4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile?
4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile has a molecular weight of 334.38 g/mol, XLogP of 1.09, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 44590650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).