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

C31H37F3N4O7 — CID 67136872

IUPAC2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C29H36N4O5.C2HF3O2/c1-29(2,3)21-11-19(12-23(27(21)37-4)32-10-9-20(14-32)38-16-25(35)36)24(34)15-33-13-18-7-8-22(17-5-6-17)31-26(18)28(33)30;3-2(4,5)1(6)7/h7-8,11-12,17,20,30H,5-6,9-10,13-16H2,1-4H3,(H,35,36);(H,6,7)/b30-28-;
InChIKeySFJJFVYQRAYGEF-QIRPVNSRSA-N
MW634.65 g/mol
LogP4.60
Rot. Bonds9

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

2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67136872) has the molecular formula C31H37F3N4O7 and a molecular weight of 634.65 g/mol. Its IUPAC name is 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid
PubChem CID67136872
Molecular FormulaC31H37F3N4O7
Molecular Weight634.65 g/mol
Exact Mass634.26
IUPAC Name2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(OC)c(C(C)(C)C)c1
InChIInChI=1S/C29H36N4O5.C2HF3O2/c1-29(2,3)21-11-19(12-23(27(21)37-4)32-10-9-20(14-32)38-16-25(35)36)24(34)15-33-13-18-7-8-22(17-5-6-17)31-26(18)28(33)30;3-2(4,5)1(6)7/h7-8,11-12,17,20,30H,5-6,9-10,13-16H2,1-4H3,(H,35,36);(H,6,7)/b30-28-;
InChIKeySFJJFVYQRAYGEF-QIRPVNSRSA-N
XLogP4.60
TPSA153.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500634.65
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid (CID 67136872) is 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(OC)c(C(C)(C)C)c1.
What is the InChIKey of 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is SFJJFVYQRAYGEF-QIRPVNSRSA-N. The full InChI is InChI=1S/C29H36N4O5.C2HF3O2/c1-29(2,3)21-11-19(12-23(27(21)37-4)32-10-9-20(14-32)38-16-25(35)36)24(34)15-33-13-18-7-8-22(17-5-6-17)31-26(18)28(33)30;3-2(4,5)1(6)7/h7-8,11-12,17,20,30H,5-6,9-10,13-16H2,1-4H3,(H,35,36);(H,6,7)/b30-28-;.
What are the key properties of 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid?
2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 634.65 g/mol, XLogP of 4.60, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-methoxyphenyl]pyrrolidin-3-yl]oxyacetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67136872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).