4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid

C36H33N5O6S — CID 118561945

IUPAC4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C36H33N5O6S/c37-24-27-22-26(8-11-34(27)47-29-13-16-40(17-14-29)36(42)43)31-12-15-38-35-32(31)23-33(41(35)48(44,45)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-18-20-46-21-19-39/h1-12,15,22-23,29H,13-14,16-21H2,(H,42,43)
InChIKeyYPMICEDFQHJHCK-UHFFFAOYSA-N
MW663.76 g/mol
LogP5.84
Rot. Bonds7

About 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid

4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid (PubChem CID 118561945) has the molecular formula C36H33N5O6S and a molecular weight of 663.76 g/mol. Its IUPAC name is 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid
PubChem CID118561945
Molecular FormulaC36H33N5O6S
Molecular Weight663.76 g/mol
Exact Mass663.22
IUPAC Name4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid
SMILESN#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCN(C(=O)O)CC1
InChIInChI=1S/C36H33N5O6S/c37-24-27-22-26(8-11-34(27)47-29-13-16-40(17-14-29)36(42)43)31-12-15-38-35-32(31)23-33(41(35)48(44,45)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-18-20-46-21-19-39/h1-12,15,22-23,29H,13-14,16-21H2,(H,42,43)
InChIKeyYPMICEDFQHJHCK-UHFFFAOYSA-N
XLogP5.84
TPSA137.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.76
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

US10072001, Example 152
CID 118537346
US10072001, Example 15
CID 118537366
US10072001, Example 48
CID 118537428
US10072001, Example 19
CID 118537492
US10072001, Example 56
CID 118537530
US10072001, Example 17
CID 118537553
US10072001, Example 55
CID 118537561
US10072001, Example 198
CID 118537602
US10072001, Example 21
CID 118537641
US10072001, Example 18
CID 118537648
US10072001, Example 25
CID 118537671
US10072001, Example 20
CID 118537700

Frequently Asked Questions

What is the IUPAC name of 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid?
The IUPAC name of 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid (CID 118561945) is 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid is N#Cc1cc(-c2ccnc3c2cc(-c2ccc(N4CCOCC4)cc2)n3S(=O)(=O)c2ccccc2)ccc1OC1CCN(C(=O)O)CC1.
What is the InChIKey of 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid?
The InChIKey is YPMICEDFQHJHCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N5O6S/c37-24-27-22-26(8-11-34(27)47-29-13-16-40(17-14-29)36(42)43)31-12-15-38-35-32(31)23-33(41(35)48(44,45)30-4-2-1-3-5-30)25-6-9-28(10-7-25)39-18-20-46-21-19-39/h1-12,15,22-23,29H,13-14,16-21H2,(H,42,43).
What are the key properties of 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid?
4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid has a molecular weight of 663.76 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[1-(benzenesulfonyl)-2-(4-morpholin-4-ylphenyl)pyrrolo[2,3-b]pyridin-4-yl]-2-cyanophenoxy]piperidine-1-carboxylic acid is sourced from PubChem (CID 118561945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).