5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid

C33H41F3N4O6 — CID 25101865

IUPAC5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCCC2)c(OCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C31H40N4O4.C2HF3O2/c1-31(2,3)23-16-22(17-25(34-13-5-6-14-34)29(23)39-15-7-4-8-27(37)38)26(36)19-35-18-21-11-12-24(20-9-10-20)33-28(21)30(35)32;3-2(4,5)1(6)7/h11-12,16-17,20,32H,4-10,13-15,18-19H2,1-3H3,(H,37,38);(H,6,7)/b32-30-;
InChIKeyCDXACRVKROIAAX-GWLNUVCFSA-N
MW646.71 g/mol
LogP6.15
Rot. Bonds11

About 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid

5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid (PubChem CID 25101865) has the molecular formula C33H41F3N4O6 and a molecular weight of 646.71 g/mol. Its IUPAC name is 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid
PubChem CID25101865
Molecular FormulaC33H41F3N4O6
Molecular Weight646.71 g/mol
Exact Mass646.30
IUPAC Name5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCCC2)c(OCCCCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C31H40N4O4.C2HF3O2/c1-31(2,3)23-16-22(17-25(34-13-5-6-14-34)29(23)39-15-7-4-8-27(37)38)26(36)19-35-18-21-11-12-24(20-9-10-20)33-28(21)30(35)32;3-2(4,5)1(6)7/h11-12,16-17,20,32H,4-10,13-15,18-19H2,1-3H3,(H,37,38);(H,6,7)/b32-30-;
InChIKeyCDXACRVKROIAAX-GWLNUVCFSA-N
XLogP6.15
TPSA144.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.71
LogP ≤ 56.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic 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-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid (CID 25101865) is 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCCC2)c(OCCCCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is CDXACRVKROIAAX-GWLNUVCFSA-N. The full InChI is InChI=1S/C31H40N4O4.C2HF3O2/c1-31(2,3)23-16-22(17-25(34-13-5-6-14-34)29(23)39-15-7-4-8-27(37)38)26(36)19-35-18-21-11-12-24(20-9-10-20)33-28(21)30(35)32;3-2(4,5)1(6)7/h11-12,16-17,20,32H,4-10,13-15,18-19H2,1-3H3,(H,37,38);(H,6,7)/b32-30-;.
What are the key properties of 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid?
5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 646.71 g/mol, XLogP of 6.15, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]pentanoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25101865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).