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

C85H80N18O7 — CID 158655065

IUPAC2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCCC1.N#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1O[C@@H]1CCNC1.[C-]#[N+]CC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)C1
InChIInChI=1S/C30H27N7O3.C28H27N5O2.C27H26N6O2/c1-32-18-27(38)37-11-9-24(19-37)40-26-7-4-21(16-22(26)17-31)25-8-10-33-30-28(25)34-29(35-30)20-2-5-23(6-3-20)36-12-14-39-15-13-36;29-18-21-17-20(7-10-25(21)35-23-3-1-2-4-23)24-11-12-30-28-26(24)31-27(32-28)19-5-8-22(9-6-19)33-13-15-34-16-14-33;28-16-20-15-19(3-6-24(20)35-22-7-9-29-17-22)23-8-10-30-27-25(23)31-26(32-27)18-1-4-21(5-2-18)33-11-13-34-14-12-33/h2-8,10,16,24H,9,11-15,18-19H2,(H,33,34,35);5-12,17,23H,1-4,13-16H2,(H,30,31,32);1-6,8,10,15,22,29H,7,9,11-14,17H2,(H,30,31,32)/t24-;;22-/m1.1/s1
InChIKeyICAJZXFUXQKCSW-NEYKJMPMSA-N
MW1465.69 g/mol
LogP12.96
Rot. Bonds16

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

2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 158655065) has the molecular formula C85H80N18O7 and a molecular weight of 1465.69 g/mol. Its IUPAC name is 2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
PubChem CID158655065
Molecular FormulaC85H80N18O7
Molecular Weight1465.69 g/mol
Exact Mass1464.65
IUPAC Name2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile
SMILESN#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCCC1.N#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1O[C@@H]1CCNC1.[C-]#[N+]CC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)C1
InChIInChI=1S/C30H27N7O3.C28H27N5O2.C27H26N6O2/c1-32-18-27(38)37-11-9-24(19-37)40-26-7-4-21(16-22(26)17-31)25-8-10-33-30-28(25)34-29(35-30)20-2-5-23(6-3-20)36-12-14-39-15-13-36;29-18-21-17-20(7-10-25(21)35-23-3-1-2-4-23)24-11-12-30-28-26(24)31-27(32-28)19-5-8-22(9-6-19)33-13-15-34-16-14-33;28-16-20-15-19(3-6-24(20)35-22-7-9-29-17-22)23-8-10-30-27-25(23)31-26(32-27)18-1-4-21(5-2-18)33-11-13-34-14-12-33/h2-8,10,16,24H,9,11-15,18-19H2,(H,33,34,35);5-12,17,23H,1-4,13-16H2,(H,30,31,32);1-6,8,10,15,22,29H,7,9,11-14,17H2,(H,30,31,32)/t24-;;22-/m1.1/s1
InChIKeyICAJZXFUXQKCSW-NEYKJMPMSA-N
XLogP12.96
TPSA297.88 Ų
H-Bond Donors4
H-Bond Acceptors20
Rotatable Bonds16
Heavy Atoms110
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001465.69
LogP ≤ 512.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

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

Analyze 2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile with MolForge

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Related Compounds

US10072001, Example 152
CID 118537346
US10072001, Example 30
CID 118537349
US10072001, Example 15
CID 118537366
US10072001, Example 303
CID 118537437
US10072001, Example 19
CID 118537492
US10072001, Example 16
CID 118537501
US10072001, Example 197
CID 118537531
US10072001, Example 17
CID 118537553
US10072001, Example 195
CID 118537593
US10072001, Example 198
CID 118537602
US10072001, Example 196
CID 118537639
US10072001, Example 21
CID 118537641

Frequently Asked Questions

What is the IUPAC name of 2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile (CID 158655065) is 2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is N#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1OC1CCCC1.N#Cc1cc(-c2ccnc3nc(-c4ccc(N5CCOCC5)cc4)[nH]c23)ccc1O[C@@H]1CCNC1.[C-]#[N+]CC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4nc(-c5ccc(N6CCOCC6)cc5)[nH]c34)cc2C#N)C1.
What is the InChIKey of 2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is ICAJZXFUXQKCSW-NEYKJMPMSA-N. The full InChI is InChI=1S/C30H27N7O3.C28H27N5O2.C27H26N6O2/c1-32-18-27(38)37-11-9-24(19-37)40-26-7-4-21(16-22(26)17-31)25-8-10-33-30-28(25)34-29(35-30)20-2-5-23(6-3-20)36-12-14-39-15-13-36;29-18-21-17-20(7-10-25(21)35-23-3-1-2-4-23)24-11-12-30-28-26(24)31-27(32-28)19-5-8-22(9-6-19)33-13-15-34-16-14-33;28-16-20-15-19(3-6-24(20)35-22-7-9-29-17-22)23-8-10-30-27-25(23)31-26(32-27)18-1-4-21(5-2-18)33-11-13-34-14-12-33/h2-8,10,16,24H,9,11-15,18-19H2,(H,33,34,35);5-12,17,23H,1-4,13-16H2,(H,30,31,32);1-6,8,10,15,22,29H,7,9,11-14,17H2,(H,30,31,32)/t24-;;22-/m1.1/s1.
What are the key properties of 2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile?
2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 1465.69 g/mol, XLogP of 12.96, 16 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopentyloxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;2-[(3R)-1-(2-isocyanoacetyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]benzonitrile;5-[2-(4-morpholin-4-ylphenyl)-1H-imidazo[4,5-b]pyridin-7-yl]-2-[(3R)-pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 158655065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).