tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

C24H25F2N5O4 — CID 126672207

About tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate

tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (PubChem CID 126672207) has the molecular formula C24H25F2N5O4 and a molecular weight of 485.49 g/mol. Its IUPAC name is tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
• PubChem CID: 126672207
• Molecular Formula: C24H25F2N5O4
• Molecular Weight: 485.49 g/mol
• Exact Mass: 485.19
• IUPAC Name: tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate
• SMILES: CCNC(O)c1ccn(-c2cc(-c3c(F)cccc3F)nc3c2C(=O)N(C(=O)OC(C)(C)C)C3)n1
• InChI: InChI=1S/C24H25F2N5O4/c1-5-27-21(32)15-9-10-31(29-15)18-11-16(19-13(25)7-6-8-14(19)26)28-17-12-30(22(33)20(17)18)23(34)35-24(2,3)4/h6-11,21,27,32H,5,12H2,1-4H3
• InChIKey: PUDWASMKRGBRLA-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 109.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	485.49
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?

The IUPAC name of tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate (CID 126672207) is tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate.

What is the SMILES notation for tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?

The canonical SMILES for tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is CCNC(O)c1ccn(-c2cc(-c3c(F)cccc3F)nc3c2C(=O)N(C(=O)OC(C)(C)C)C3)n1.

What is the InChIKey of tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?

The InChIKey is PUDWASMKRGBRLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F2N5O4/c1-5-27-21(32)15-9-10-31(29-15)18-11-16(19-13(25)7-6-8-14(19)26)28-17-12-30(22(33)20(17)18)23(34)35-24(2,3)4/h6-11,21,27,32H,5,12H2,1-4H3.

What are the key properties of tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate?

tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate has a molecular weight of 485.49 g/mol, XLogP of 3.70, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(2,6-difluorophenyl)-4-[3-[ethylamino(hydroxy)methyl]pyrazol-1-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-6-carboxylate is sourced from PubChem (CID 126672207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).