2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid

C29H35F3N4O7 — CID 67136846

IUPAC2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(CN(C)C(C)=O)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34N4O5.C2HF3O2/c1-7-20-9-8-17-13-31(26(28)24(17)29-20)14-22(33)18-10-19(12-30(6)16(2)32)25(36-15-23(34)35)21(11-18)27(3,4)5;3-2(4,5)1(6)7/h8-11,28H,7,12-15H2,1-6H3,(H,34,35);(H,6,7)/b28-26-;
InChIKeyNKVBEEYNILQGLD-QVLVYXDLSA-N
MW608.61 g/mol
LogP4.04
Rot. Bonds9

About 2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid

2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67136846) has the molecular formula C29H35F3N4O7 and a molecular weight of 608.61 g/mol. Its IUPAC name is 2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID67136846
Molecular FormulaC29H35F3N4O7
Molecular Weight608.61 g/mol
Exact Mass608.25
IUPAC Name2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(CN(C)C(C)=O)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C27H34N4O5.C2HF3O2/c1-7-20-9-8-17-13-31(26(28)24(17)29-20)14-22(33)18-10-19(12-30(6)16(2)32)25(36-15-23(34)35)21(11-18)27(3,4)5;3-2(4,5)1(6)7/h8-11,28H,7,12-15H2,1-6H3,(H,34,35);(H,6,7)/b28-26-;
InChIKeyNKVBEEYNILQGLD-QVLVYXDLSA-N
XLogP4.04
TPSA161.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.61
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid (CID 67136846) is 2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C1/c2nc(CC)ccc2CN1CC(=O)c1cc(CN(C)C(C)=O)c(OCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is NKVBEEYNILQGLD-QVLVYXDLSA-N. The full InChI is InChI=1S/C27H34N4O5.C2HF3O2/c1-7-20-9-8-17-13-31(26(28)24(17)29-20)14-22(33)18-10-19(12-30(6)16(2)32)25(36-15-23(34)35)21(11-18)27(3,4)5;3-2(4,5)1(6)7/h8-11,28H,7,12-15H2,1-6H3,(H,34,35);(H,6,7)/b28-26-;.
What are the key properties of 2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid?
2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 608.61 g/mol, XLogP of 4.04, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[acetyl(methyl)amino]methyl]-6-tert-butyl-4-[2-(2-ethyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]phenoxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67136846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).