2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile

C30H27N7O3 — CID 118537437

IUPAC2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
SMILESN#CCC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)C1
InChIInChI=1S/C30H27N7O3/c31-10-7-27(38)37-12-9-24(19-37)40-26-6-3-21(17-22(26)18-32)25-8-11-33-30-28(25)34-29(35-30)20-1-4-23(5-2-20)36-13-15-39-16-14-36/h1-6,8,11,17,24H,7,9,12-16,19H2,(H,33,34,35)/t24-/m1/s1
InChIKeyZWAOQFJBLRYVDG-XMMPIXPASA-N
MW533.59 g/mol
LogP3.89
Rot. Bonds6

About 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile

2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile (PubChem CID 118537437) has the molecular formula C30H27N7O3 and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile.

Molecular Properties

Compound Name2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
PubChem CID118537437
Molecular FormulaC30H27N7O3
Molecular Weight533.59 g/mol
Exact Mass533.22
IUPAC Name2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile
SMILESN#CCC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)C1
InChIInChI=1S/C30H27N7O3/c31-10-7-27(38)37-12-9-24(19-37)40-26-6-3-21(17-22(26)18-32)25-8-11-33-30-28(25)34-29(35-30)20-1-4-23(5-2-20)36-13-15-39-16-14-36/h1-6,8,11,17,24H,7,9,12-16,19H2,(H,33,34,35)/t24-/m1/s1
InChIKeyZWAOQFJBLRYVDG-XMMPIXPASA-N
XLogP3.89
TPSA131.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-imidazo[4,5-b]pyridin-7-yl]benzonitrile?
The IUPAC name of 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile (CID 118537437) is 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile.
What is the SMILES notation for 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile?
The canonical SMILES for 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile is N#CCC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)C1.
What is the InChIKey of 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile?
The InChIKey is ZWAOQFJBLRYVDG-XMMPIXPASA-N. The full InChI is InChI=1S/C30H27N7O3/c31-10-7-27(38)37-12-9-24(19-37)40-26-6-3-21(17-22(26)18-32)25-8-11-33-30-28(25)34-29(35-30)20-1-4-23(5-2-20)36-13-15-39-16-14-36/h1-6,8,11,17,24H,7,9,12-16,19H2,(H,33,34,35)/t24-/m1/s1.
What are the key properties of 2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile?
2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile has a molecular weight of 533.59 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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-imidazo[4,5-b]pyridin-7-yl]benzonitrile is sourced from PubChem (CID 118537437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).