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

C30H35F3N4O6 — CID 67138561

IUPAC2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C28H34N4O4.C2HF3O2/c1-28(2,3)20-12-19(13-22(31-10-4-5-11-31)26(20)36-16-24(34)35)23(33)15-32-14-18-8-9-21(17-6-7-17)30-25(18)27(32)29;3-2(4,5)1(6)7/h8-9,12-13,17,29H,4-7,10-11,14-16H2,1-3H3,(H,34,35);(H,6,7)/b29-27-;
InChIKeyGEKIQJZWRVYBJR-QFOGJQNBSA-N
MW604.63 g/mol
LogP4.98
Rot. Bonds8

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

2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67138561) has the molecular formula C30H35F3N4O6 and a molecular weight of 604.63 g/mol. Its IUPAC name is 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid
PubChem CID67138561
Molecular FormulaC30H35F3N4O6
Molecular Weight604.63 g/mol
Exact Mass604.25
IUPAC Name2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1
InChIInChI=1S/C28H34N4O4.C2HF3O2/c1-28(2,3)20-12-19(13-22(31-10-4-5-11-31)26(20)36-16-24(34)35)23(33)15-32-14-18-8-9-21(17-6-7-17)30-25(18)27(32)29;3-2(4,5)1(6)7/h8-9,12-13,17,29H,4-7,10-11,14-16H2,1-3H3,(H,34,35);(H,6,7)/b29-27-;
InChIKeyGEKIQJZWRVYBJR-QFOGJQNBSA-N
XLogP4.98
TPSA144.12 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.63
LogP ≤ 54.98
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-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid (CID 67138561) is 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCCC2)c(OCC(=O)O)c(C(C)(C)C)c1.
What is the InChIKey of 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is GEKIQJZWRVYBJR-QFOGJQNBSA-N. The full InChI is InChI=1S/C28H34N4O4.C2HF3O2/c1-28(2,3)20-12-19(13-22(31-10-4-5-11-31)26(20)36-16-24(34)35)23(33)15-32-14-18-8-9-21(17-6-7-17)30-25(18)27(32)29;3-2(4,5)1(6)7/h8-9,12-13,17,29H,4-7,10-11,14-16H2,1-3H3,(H,34,35);(H,6,7)/b29-27-;.
What are the key properties of 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid?
2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 604.63 g/mol, XLogP of 4.98, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-tert-butyl-4-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-6-pyrrolidin-1-ylphenoxy]acetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67138561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).