6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

C31H40F3N5O7 — CID 67136693

IUPAC6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(O)CC2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C29H39N5O5.C2HF3O2/c1-7-39-23-14-18-15-34(27(30)24(18)32-25(23)28(37)31-5)16-22(36)17-12-20(29(2,3)4)26(38-6)21(13-17)33-10-8-19(35)9-11-33;3-2(4,5)1(6)7/h12-14,19,30,35H,7-11,15-16H2,1-6H3,(H,31,37);(H,6,7)/b30-27-;
InChIKeyPULCNEOJYAQBEN-NHUYCKTKSA-N
MW651.68 g/mol
LogP3.76
Rot. Bonds8

About 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid

6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67136693) has the molecular formula C31H40F3N5O7 and a molecular weight of 651.68 g/mol. Its IUPAC name is 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67136693
Molecular FormulaC31H40F3N5O7
Molecular Weight651.68 g/mol
Exact Mass651.29
IUPAC Name6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(O)CC2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C29H39N5O5.C2HF3O2/c1-7-39-23-14-18-15-34(27(30)24(18)32-25(23)28(37)31-5)16-22(36)17-12-20(29(2,3)4)26(38-6)21(13-17)33-10-8-19(35)9-11-33;3-2(4,5)1(6)7/h12-14,19,30,35H,7-11,15-16H2,1-6H3,(H,31,37);(H,6,7)/b30-27-;
InChIKeyPULCNEOJYAQBEN-NHUYCKTKSA-N
XLogP3.76
TPSA165.38 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500651.68
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;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 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67136693) is 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C1/c2nc(C(=O)NC)c(OCC)cc2CN1CC(=O)c1cc(N2CCC(O)CC2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is PULCNEOJYAQBEN-NHUYCKTKSA-N. The full InChI is InChI=1S/C29H39N5O5.C2HF3O2/c1-7-39-23-14-18-15-34(27(30)24(18)32-25(23)28(37)31-5)16-22(36)17-12-20(29(2,3)4)26(38-6)21(13-17)33-10-8-19(35)9-11-33;3-2(4,5)1(6)7/h12-14,19,30,35H,7-11,15-16H2,1-6H3,(H,31,37);(H,6,7)/b30-27-;.
What are the key properties of 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 651.68 g/mol, XLogP of 3.76, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-tert-butyl-5-(4-hydroxypiperidin-1-yl)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67136693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).