tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile

C92H93N15O11 — CID 157102446

About tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile

tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile (PubChem CID 157102446) has the molecular formula C92H93N15O11 and a molecular weight of 1584.85 g/mol. Its IUPAC name is tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile.

Molecular Properties

• Compound Name: tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile
• PubChem CID: 157102446
• Molecular Formula: C92H93N15O11
• Molecular Weight: 1584.85 g/mol
• Exact Mass: 1583.72
• IUPAC Name: tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile
• SMILES: CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.CC(O)C(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ncc1OC1CCOCC1
• InChI: InChI=1S/C33H35N5O4.C31H31N5O4.C28H27N5O3/c1-33(2,3)42-32(39)38-13-11-26(21-38)41-30-9-6-23(18-24(30)20-34)27-10-12-35-31-28(27)19-29(36-31)22-4-7-25(8-5-22)37-14-16-40-17-15-37;1-20(37)31(38)36-11-9-25(19-36)40-29-7-4-22(16-23(29)18-32)26-8-10-33-30-27(26)17-28(34-30)21-2-5-24(6-3-21)35-12-14-39-15-13-35;29-17-20-15-26(31-18-27(20)36-22-6-11-34-12-7-22)23-5-8-30-28-24(23)16-25(32-28)19-1-3-21(4-2-19)33-9-13-35-14-10-33/h4-10,12,18-19,26H,11,13-17,21H2,1-3H3,(H,35,36);2-8,10,16-17,20,25,37H,9,11-15,19H2,1H3,(H,33,34);1-5,8,15-16,18,22H,6-7,9-14H2,(H,30,32)/t26-;20?,25-;/m01./s1
• InChIKey: AFXMOBAUGXBSDJ-JSHKGRNESA-N
• XLogP: 14.52
• TPSA: 314.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 16
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1584.85
LogP ≤ 5	14.52
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile?

The IUPAC name of tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile (CID 157102446) is tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile.

What is the SMILES notation for tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile?

The canonical SMILES for tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile is CC(C)(C)OC(=O)N1CC[C@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.CC(O)C(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.N#Cc1cc(-c2ccnc3[nH]c(-c4ccc(N5CCOCC5)cc4)cc23)ncc1OC1CCOCC1.

What is the InChIKey of tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile?

The InChIKey is AFXMOBAUGXBSDJ-JSHKGRNESA-N. The full InChI is InChI=1S/C33H35N5O4.C31H31N5O4.C28H27N5O3/c1-33(2,3)42-32(39)38-13-11-26(21-38)41-30-9-6-23(18-24(30)20-34)27-10-12-35-31-28(27)19-29(36-31)22-4-7-25(8-5-22)37-14-16-40-17-15-37;1-20(37)31(38)36-11-9-25(19-36)40-29-7-4-22(16-23(29)18-32)26-8-10-33-30-27(26)17-28(34-30)21-2-5-24(6-3-21)35-12-14-39-15-13-35;29-17-20-15-26(31-18-27(20)36-22-6-11-34-12-7-22)23-5-8-30-28-24(23)16-25(32-28)19-1-3-21(4-2-19)33-9-13-35-14-10-33/h4-10,12,18-19,26H,11,13-17,21H2,1-3H3,(H,35,36);2-8,10,16-17,20,25,37H,9,11-15,19H2,1H3,(H,33,34);1-5,8,15-16,18,22H,6-7,9-14H2,(H,30,32)/t26-;20?,25-;/m01./s1.

What are the key properties of tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile?

tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile has a molecular weight of 1584.85 g/mol, XLogP of 14.52, 16 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (3S)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate;2-[(3R)-1-(2-hydroxypropanoyl)pyrrolidin-3-yl]oxy-5-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]benzonitrile;2-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]-5-(oxan-4-yloxy)pyridine-4-carbonitrile is sourced from PubChem (CID 157102446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).