tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate

C72H74N10O10S — CID 158633868

IUPACtert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)C1
InChIInChI=1S/C39H39N5O6S.C33H35N5O4/c1-39(2,3)50-38(45)43-18-16-31(26-43)49-36-14-11-28(23-29(36)25-40)33-15-17-41-37-34(33)24-35(44(37)51(46,47)32-7-5-4-6-8-32)27-9-12-30(13-10-27)42-19-21-48-22-20-42;1-33(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/h4-15,17,23-24,31H,16,18-22,26H2,1-3H3;4-10,12,18-19,26H,11,13-17,21H2,1-3H3,(H,35,36)/t31-;26-/m11/s1
InChIKeyHZNGHWTZBBRRMY-WXBJTJNVSA-N
MW1271.51 g/mol
LogP12.70
Rot. Bonds12

About tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate (PubChem CID 158633868) has the molecular formula C72H74N10O10S and a molecular weight of 1271.51 g/mol. Its IUPAC name is tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
PubChem CID158633868
Molecular FormulaC72H74N10O10S
Molecular Weight1271.51 g/mol
Exact Mass1270.53
IUPAC Nametert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)C1
InChIInChI=1S/C39H39N5O6S.C33H35N5O4/c1-39(2,3)50-38(45)43-18-16-31(26-43)49-36-14-11-28(23-29(36)25-40)33-15-17-41-37-34(33)24-35(44(37)51(46,47)32-7-5-4-6-8-32)27-9-12-30(13-10-27)42-19-21-48-22-20-42;1-33(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/h4-15,17,23-24,31H,16,18-22,26H2,1-3H3;4-10,12,18-19,26H,11,13-17,21H2,1-3H3,(H,35,36)/t31-;26-/m11/s1
InChIKeyHZNGHWTZBBRRMY-WXBJTJNVSA-N
XLogP12.70
TPSA230.70 Ų
H-Bond Donors1
H-Bond Acceptors17
Rotatable Bonds12
Heavy Atoms93
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001271.51
LogP ≤ 512.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

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

Analyze tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

US10072001, Example 17
CID 118537553
US10072001, Example 21
CID 118537641
US10072001, Example 25
CID 118537671
US10072001, Example 302
CID 118537516
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2,2-difluoroethyl)pyrrolidin-3-yl]oxybenzonitrile
CID 118552001
tert-butyl 4-[2-cyano-4-[1-(4-methylphenyl)sulfonyl-5-[(E)-3-morpholin-4-ylprop-1-enyl]pyrrolo[2,3-b]pyridin-3-yl]phenoxy]piperidine-1-carboxylate
CID 90027784
(R)-5-(2-(4-morpholinophenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((1-(oxetan-3-yl)pyrrolidin-3-yl)oxy)benzonitrile
CID 118537332
5-[1-(Benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(oxetan-3-yl)pyrrolidin-3-yl]oxybenzonitrile
CID 118537333
5-[1-(Benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-(2-cyanoacetyl)piperidin-4-yl]oxybenzonitrile
CID 118537335
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile
CID 118537433
5-[1-(Benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[1-[2-(dimethylamino)acetyl]pyrrolidin-3-yl]oxybenzonitrile
CID 118537435
5-(2-(2-methyl-4-morpholinophenyl)-1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridin-4-yl)-2-((tetrahydro-2H-pyran-4-yl)oxy)benzonitrile
CID 118537462

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate (CID 158633868) is tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4[nH]c(-c5ccc(N6CCOCC6)cc5)cc34)cc2C#N)C1.CC(C)(C)OC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)C1.
What is the InChIKey of tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?
The InChIKey is HZNGHWTZBBRRMY-WXBJTJNVSA-N. The full InChI is InChI=1S/C39H39N5O6S.C33H35N5O4/c1-39(2,3)50-38(45)43-18-16-31(26-43)49-36-14-11-28(23-29(36)25-40)33-15-17-41-37-34(33)24-35(44(37)51(46,47)32-7-5-4-6-8-32)27-9-12-30(13-10-27)42-19-21-48-22-20-42;1-33(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/h4-15,17,23-24,31H,16,18-22,26H2,1-3H3;4-10,12,18-19,26H,11,13-17,21H2,1-3H3,(H,35,36)/t31-;26-/m11/s1.
What are the key properties of tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate has a molecular weight of 1271.51 g/mol, XLogP of 12.70, 12 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]pyrrolidine-1-carboxylate;tert-butyl (3R)-3-[2-cyano-4-[2-(4-morpholin-4-ylphenyl)-1H-pyrrolo[2,3-b]pyridin-4-yl]phenoxy]pyrrolidine-1-carboxylate is sourced from PubChem (CID 158633868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).