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

C37H32N6O5S — CID 118537538

IUPAC5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile
SMILESN#CCC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)C1
InChIInChI=1S/C37H32N6O5S/c38-15-12-36(44)42-17-14-30(25-42)48-35-11-8-27(22-28(35)24-39)32-13-16-40-37-33(32)23-34(43(37)49(45,46)31-4-2-1-3-5-31)26-6-9-29(10-7-26)41-18-20-47-21-19-41/h1-11,13,16,22-23,30H,12,14,17-21,25H2/t30-/m1/s1
InChIKeyQHGOCITVIQWKCW-SSEXGKCCSA-N
MW672.77 g/mol
LogP5.21
Rot. Bonds8

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

5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile (PubChem CID 118537538) has the molecular formula C37H32N6O5S and a molecular weight of 672.77 g/mol. Its IUPAC name is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile.

Molecular Properties

Compound Name5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile
PubChem CID118537538
Molecular FormulaC37H32N6O5S
Molecular Weight672.77 g/mol
Exact Mass672.22
IUPAC Name5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile
SMILESN#CCC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)C1
InChIInChI=1S/C37H32N6O5S/c38-15-12-36(44)42-17-14-30(25-42)48-35-11-8-27(22-28(35)24-39)32-13-16-40-37-33(32)23-34(43(37)49(45,46)31-4-2-1-3-5-31)26-6-9-29(10-7-26)41-18-20-47-21-19-41/h1-11,13,16,22-23,30H,12,14,17-21,25H2/t30-/m1/s1
InChIKeyQHGOCITVIQWKCW-SSEXGKCCSA-N
XLogP5.21
TPSA141.55 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.77
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile?
The IUPAC name of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile (CID 118537538) is 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile.
What is the SMILES notation for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile?
The canonical SMILES for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile is N#CCC(=O)N1CC[C@@H](Oc2ccc(-c3ccnc4c3cc(-c3ccc(N5CCOCC5)cc3)n4S(=O)(=O)c3ccccc3)cc2C#N)C1.
What is the InChIKey of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile?
The InChIKey is QHGOCITVIQWKCW-SSEXGKCCSA-N. The full InChI is InChI=1S/C37H32N6O5S/c38-15-12-36(44)42-17-14-30(25-42)48-35-11-8-27(22-28(35)24-39)32-13-16-40-37-33(32)23-34(43(37)49(45,46)31-4-2-1-3-5-31)26-6-9-29(10-7-26)41-18-20-47-21-19-41/h1-11,13,16,22-23,30H,12,14,17-21,25H2/t30-/m1/s1.
What are the key properties of 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile?
5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile has a molecular weight of 672.77 g/mol, XLogP of 5.21, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-[(3R)-1-(2-cyanoacetyl)pyrrolidin-3-yl]oxybenzonitrile is sourced from PubChem (CID 118537538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).