2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

C31H28N6O3 — CID 118537501

IUPAC2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#CCC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C31H28N6O3/c32-10-7-30(38)37-12-9-25(20-37)40-29-6-3-22(17-23(29)19-33)26-8-11-34-31-27(26)18-28(35-31)21-1-4-24(5-2-21)36-13-15-39-16-14-36/h1-6,8,11,17-18,25H,7,9,12-16,20H2,(H,34,35)/t25-/m1/s1
InChIKeyWMAOLQILCBAPMK-RUZDIDTESA-N
MW532.60 g/mol
LogP4.50
Rot. Bonds6

About 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile

2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (PubChem CID 118537501) has the molecular formula C31H28N6O3 and a molecular weight of 532.60 g/mol. Its IUPAC name is 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
PubChem CID118537501
Molecular FormulaC31H28N6O3
Molecular Weight532.60 g/mol
Exact Mass532.22
IUPAC Name2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile
SMILESN#CCC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1
InChIInChI=1S/C31H28N6O3/c32-10-7-30(38)37-12-9-25(20-37)40-29-6-3-22(17-23(29)19-33)26-8-11-34-31-27(26)18-28(35-31)21-1-4-24(5-2-21)36-13-15-39-16-14-36/h1-6,8,11,17-18,25H,7,9,12-16,20H2,(H,34,35)/t25-/m1/s1
InChIKeyWMAOLQILCBAPMK-RUZDIDTESA-N
XLogP4.50
TPSA118.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.60
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The IUPAC name of 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile (CID 118537501) is 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile.
What is the SMILES notation for 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The canonical SMILES for 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is N#CCC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.
What is the InChIKey of 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
The InChIKey is WMAOLQILCBAPMK-RUZDIDTESA-N. The full InChI is InChI=1S/C31H28N6O3/c32-10-7-30(38)37-12-9-25(20-37)40-29-6-3-22(17-23(29)19-33)26-8-11-34-31-27(26)18-28(35-31)21-1-4-24(5-2-21)36-13-15-39-16-14-36/h1-6,8,11,17-18,25H,7,9,12-16,20H2,(H,34,35)/t25-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile?
2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile has a molecular weight of 532.60 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile is sourced from PubChem (CID 118537501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).