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

C28H36F3N5O6 — CID 69461571

IUPAC6-[2-[3-tert-butyl-5-(ethylamino)-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(NCC)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C26H35N5O4.C2HF3O2/c1-8-29-18-11-15(10-17(23(18)34-7)26(3,4)5)19(32)14-31-13-16-12-20(35-9-2)22(25(33)28-6)30-21(16)24(31)27;3-2(4,5)1(6)7/h10-12,27,29H,8-9,13-14H2,1-7H3,(H,28,33);(H,6,7)/b27-24-;
InChIKeyZSAGINSSLUMUEK-XLKZBTFOSA-N
MW595.62 g/mol
LogP4.23
Rot. Bonds9

About 6-[2-[3-tert-butyl-5-(ethylamino)-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-(ethylamino)-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 69461571) has the molecular formula C28H36F3N5O6 and a molecular weight of 595.62 g/mol. Its IUPAC name is 6-[2-[3-tert-butyl-5-(ethylamino)-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-(ethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID69461571
Molecular FormulaC28H36F3N5O6
Molecular Weight595.62 g/mol
Exact Mass595.26
IUPAC Name6-[2-[3-tert-butyl-5-(ethylamino)-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(NCC)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C26H35N5O4.C2HF3O2/c1-8-29-18-11-15(10-17(23(18)34-7)26(3,4)5)19(32)14-31-13-16-12-20(35-9-2)22(25(33)28-6)30-21(16)24(31)27;3-2(4,5)1(6)7/h10-12,27,29H,8-9,13-14H2,1-7H3,(H,28,33);(H,6,7)/b27-24-;
InChIKeyZSAGINSSLUMUEK-XLKZBTFOSA-N
XLogP4.23
TPSA153.94 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.62
LogP ≤ 54.23
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-[3-tert-butyl-5-(ethylamino)-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-(ethylamino)-4-methoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 69461571) is 6-[2-[3-tert-butyl-5-(ethylamino)-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-(ethylamino)-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-(ethylamino)-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(NCC)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 6-[2-[3-tert-butyl-5-(ethylamino)-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 ZSAGINSSLUMUEK-XLKZBTFOSA-N. The full InChI is InChI=1S/C26H35N5O4.C2HF3O2/c1-8-29-18-11-15(10-17(23(18)34-7)26(3,4)5)19(32)14-31-13-16-12-20(35-9-2)22(25(33)28-6)30-21(16)24(31)27;3-2(4,5)1(6)7/h10-12,27,29H,8-9,13-14H2,1-7H3,(H,28,33);(H,6,7)/b27-24-;.
What are the key properties of 6-[2-[3-tert-butyl-5-(ethylamino)-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-(ethylamino)-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 595.62 g/mol, XLogP of 4.23, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-tert-butyl-5-(ethylamino)-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 69461571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).