5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

C27H28F3N3O4 — CID 168947200

IUPAC5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCOCc2cccc(C#N)c2)n(C)c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C27H28F3N3O4/c1-17(11-24(35)36)10-23(34)25-21-13-20(27(28,29)30)15-32-26(21)33(2)22(25)8-3-4-9-37-16-19-7-5-6-18(12-19)14-31/h5-7,12-13,15,17H,3-4,8-11,16H2,1-2H3,(H,35,36)
InChIKeyDKJWETFVLVSHDR-UHFFFAOYSA-N
MW515.53 g/mol
LogP5.69
Rot. Bonds12

About 5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid

5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (PubChem CID 168947200) has the molecular formula C27H28F3N3O4 and a molecular weight of 515.53 g/mol. Its IUPAC name is 5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
PubChem CID168947200
Molecular FormulaC27H28F3N3O4
Molecular Weight515.53 g/mol
Exact Mass515.20
IUPAC Name5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid
SMILESCC(CC(=O)O)CC(=O)c1c(CCCCOCc2cccc(C#N)c2)n(C)c2ncc(C(F)(F)F)cc12
InChIInChI=1S/C27H28F3N3O4/c1-17(11-24(35)36)10-23(34)25-21-13-20(27(28,29)30)15-32-26(21)33(2)22(25)8-3-4-9-37-16-19-7-5-6-18(12-19)14-31/h5-7,12-13,15,17H,3-4,8-11,16H2,1-2H3,(H,35,36)
InChIKeyDKJWETFVLVSHDR-UHFFFAOYSA-N
XLogP5.69
TPSA105.21 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.53
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The IUPAC name of 5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid (CID 168947200) is 5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid.
What is the SMILES notation for 5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The canonical SMILES for 5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is CC(CC(=O)O)CC(=O)c1c(CCCCOCc2cccc(C#N)c2)n(C)c2ncc(C(F)(F)F)cc12.
What is the InChIKey of 5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
The InChIKey is DKJWETFVLVSHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F3N3O4/c1-17(11-24(35)36)10-23(34)25-21-13-20(27(28,29)30)15-32-26(21)33(2)22(25)8-3-4-9-37-16-19-7-5-6-18(12-19)14-31/h5-7,12-13,15,17H,3-4,8-11,16H2,1-2H3,(H,35,36).
What are the key properties of 5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid?
5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid has a molecular weight of 515.53 g/mol, XLogP of 5.69, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[(3-cyanophenyl)methoxy]butyl]-1-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridin-3-yl]-3-methyl-5-oxopentanoic acid is sourced from PubChem (CID 168947200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).