(2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate

C21H19F3N4O4 — CID 137472684

IUPAC(2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(F)F)c1cnc2c(c1)C(=O)N(C1COCC[C@H]1Oc1ccccc1F)C2
InChIInChI=1S/C21H19F3N4O4/c22-13-3-1-2-4-16(13)31-17-5-6-30-10-15(17)28-9-14-12(21(28)29)7-11(8-27-14)19(25)32-20(26)18(23)24/h1-4,7-8,15,17-18,25-26H,5-6,9-10H2/b25-19-,26-20+/t15?,17-/m1/s1
InChIKeyBQTZTOUWWKICRO-VEWMHEKGSA-N
MW448.40 g/mol
LogP3.00
Rot. Bonds5

About (2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate

(2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate (PubChem CID 137472684) has the molecular formula C21H19F3N4O4 and a molecular weight of 448.40 g/mol. Its IUPAC name is (2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate.

Molecular Properties

Compound Name(2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate
PubChem CID137472684
Molecular FormulaC21H19F3N4O4
Molecular Weight448.40 g/mol
Exact Mass448.14
IUPAC Name(2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(F)F)c1cnc2c(c1)C(=O)N(C1COCC[C@H]1Oc1ccccc1F)C2
InChIInChI=1S/C21H19F3N4O4/c22-13-3-1-2-4-16(13)31-17-5-6-30-10-15(17)28-9-14-12(21(28)29)7-11(8-27-14)19(25)32-20(26)18(23)24/h1-4,7-8,15,17-18,25-26H,5-6,9-10H2/b25-19-,26-20+/t15?,17-/m1/s1
InChIKeyBQTZTOUWWKICRO-VEWMHEKGSA-N
XLogP3.00
TPSA108.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.40
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate?
The IUPAC name of (2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate (CID 137472684) is (2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate.
What is the SMILES notation for (2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate?
The canonical SMILES for (2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate is [H]/N=C(\O/C(=N/[H])C(F)F)c1cnc2c(c1)C(=O)N(C1COCC[C@H]1Oc1ccccc1F)C2.
What is the InChIKey of (2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate?
The InChIKey is BQTZTOUWWKICRO-VEWMHEKGSA-N. The full InChI is InChI=1S/C21H19F3N4O4/c22-13-3-1-2-4-16(13)31-17-5-6-30-10-15(17)28-9-14-12(21(28)29)7-11(8-27-14)19(25)32-20(26)18(23)24/h1-4,7-8,15,17-18,25-26H,5-6,9-10H2/b25-19-,26-20+/t15?,17-/m1/s1.
What are the key properties of (2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate?
(2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate has a molecular weight of 448.40 g/mol, XLogP of 3.00, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoroethanimidoyl) 6-[(4R)-4-(2-fluorophenoxy)oxan-3-yl]-5-oxo-7H-pyrrolo[3,4-b]pyridine-3-carboximidate is sourced from PubChem (CID 137472684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).