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

C29H38F3N5O6 — CID 67138122

IUPAC6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-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(N(C)C)c(OCC)c(C(C)(C)C)c1
InChIInChI=1S/C27H37N5O4.C2HF3O2/c1-9-35-21-13-17-14-32(25(28)22(17)30-23(21)26(34)29-6)15-20(33)16-11-18(27(3,4)5)24(36-10-2)19(12-16)31(7)8;3-2(4,5)1(6)7/h11-13,28H,9-10,14-15H2,1-8H3,(H,29,34);(H,6,7)/b28-25-;
InChIKeyYUVUCLSRPWAEEB-WLNXZIBISA-N
MW609.65 g/mol
LogP4.26
Rot. Bonds9

About 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-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-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 67138122) has the molecular formula C29H38F3N5O6 and a molecular weight of 609.65 g/mol. Its IUPAC name is 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-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-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID67138122
Molecular FormulaC29H38F3N5O6
Molecular Weight609.65 g/mol
Exact Mass609.28
IUPAC Name6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-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(N(C)C)c(OCC)c(C(C)(C)C)c1
InChIInChI=1S/C27H37N5O4.C2HF3O2/c1-9-35-21-13-17-14-32(25(28)22(17)30-23(21)26(34)29-6)15-20(33)16-11-18(27(3,4)5)24(36-10-2)19(12-16)31(7)8;3-2(4,5)1(6)7/h11-13,28H,9-10,14-15H2,1-8H3,(H,29,34);(H,6,7)/b28-25-;
InChIKeyYUVUCLSRPWAEEB-WLNXZIBISA-N
XLogP4.26
TPSA145.15 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.65
LogP ≤ 54.26
H-Bond Donors ≤ 53
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-(dimethylamino)-4-ethoxyphenyl]-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-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid (CID 67138122) is 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-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-(dimethylamino)-4-ethoxyphenyl]-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-(dimethylamino)-4-ethoxyphenyl]-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(N(C)C)c(OCC)c(C(C)(C)C)c1.
What is the InChIKey of 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-2-oxoethyl]-3-ethoxy-7-imino-N-methyl-5H-pyrrolo[3,4-b]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is YUVUCLSRPWAEEB-WLNXZIBISA-N. The full InChI is InChI=1S/C27H37N5O4.C2HF3O2/c1-9-35-21-13-17-14-32(25(28)22(17)30-23(21)26(34)29-6)15-20(33)16-11-18(27(3,4)5)24(36-10-2)19(12-16)31(7)8;3-2(4,5)1(6)7/h11-13,28H,9-10,14-15H2,1-8H3,(H,29,34);(H,6,7)/b28-25-;.
What are the key properties of 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-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-(dimethylamino)-4-ethoxyphenyl]-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 609.65 g/mol, XLogP of 4.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-[3-tert-butyl-5-(dimethylamino)-4-ethoxyphenyl]-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 67138122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).