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

C30H33F3N4O6 — CID 67136829

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

2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]pyrrolidin-3-yl]oxyacetic acid (PubChem CID 67136829) has the molecular formula C30H33F3N4O6 and a molecular weight of 602.61 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-(2,2,2-trifluoroacetyl)oxyphenyl]pyrrolidin-3-yl]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]pyrrolidin-3-yl]oxyacetic acid
• PubChem CID: 67136829
• Molecular Formula: C30H33F3N4O6
• Molecular Weight: 602.61 g/mol
• Exact Mass: 602.24
• IUPAC Name: 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]pyrrolidin-3-yl]oxyacetic acid
• SMILES: [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(OC(=O)C(F)(F)F)c(C(C)(C)C)c1
• InChI: InChI=1S/C30H33F3N4O6/c1-29(2,3)20-10-18(23(38)14-37-12-17-6-7-21(16-4-5-16)35-25(17)27(37)34)11-22(26(20)43-28(41)30(31,32)33)36-9-8-19(13-36)42-15-24(39)40/h6-7,10-11,16,19,34H,4-5,8-9,12-15H2,1-3H3,(H,39,40)/b34-27-
• InChIKey: UHOHQIAVVGSFOR-YLHCSOALSA-N
• XLogP: 4.43
• TPSA: 133.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.61
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

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-(2,2,2-trifluoroacetyl)oxyphenyl]pyrrolidin-3-yl]oxyacetic 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-(2,2,2-trifluoroacetyl)oxyphenyl]pyrrolidin-3-yl]oxyacetic acid (CID 67136829) is 2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]pyrrolidin-3-yl]oxyacetic 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-(2,2,2-trifluoroacetyl)oxyphenyl]pyrrolidin-3-yl]oxyacetic 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-(2,2,2-trifluoroacetyl)oxyphenyl]pyrrolidin-3-yl]oxyacetic acid is [H]/N=C1/c2nc(C3CC3)ccc2CN1CC(=O)c1cc(N2CCC(OCC(=O)O)C2)c(OC(=O)C(F)(F)F)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-(2,2,2-trifluoroacetyl)oxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

The InChIKey is UHOHQIAVVGSFOR-YLHCSOALSA-N. The full InChI is InChI=1S/C30H33F3N4O6/c1-29(2,3)20-10-18(23(38)14-37-12-17-6-7-21(16-4-5-16)35-25(17)27(37)34)11-22(26(20)43-28(41)30(31,32)33)36-9-8-19(13-36)42-15-24(39)40/h6-7,10-11,16,19,34H,4-5,8-9,12-15H2,1-3H3,(H,39,40)/b34-27-.

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-(2,2,2-trifluoroacetyl)oxyphenyl]pyrrolidin-3-yl]oxyacetic acid?

2-[1-[3-tert-butyl-5-[2-(2-cyclopropyl-7-imino-5H-pyrrolo[3,4-b]pyridin-6-yl)acetyl]-2-(2,2,2-trifluoroacetyl)oxyphenyl]pyrrolidin-3-yl]oxyacetic acid has a molecular weight of 602.61 g/mol, XLogP of 4.43, 9 rotatable bonds, 2 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-(2,2,2-trifluoroacetyl)oxyphenyl]pyrrolidin-3-yl]oxyacetic acid is sourced from PubChem (CID 67136829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).