(2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate

C20H14F4N6O2 — CID 137472668

IUPAC(2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(F)F)c1ccc2c(c1)C(=O)N(c1nn(C)cc1-c1cc(F)nc(F)c1)C2
InChIInChI=1S/C20H14F4N6O2/c1-29-8-13(11-5-14(21)27-15(22)6-11)19(28-29)30-7-10-3-2-9(4-12(10)20(30)31)17(25)32-18(26)16(23)24/h2-6,8,16,25-26H,7H2,1H3/b25-17-,26-18+
InChIKeyRLGWMURYFBAEGO-WTHRLWDASA-N
MW446.36 g/mol
LogP3.51
Rot. Bonds4

About (2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate

(2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate (PubChem CID 137472668) has the molecular formula C20H14F4N6O2 and a molecular weight of 446.36 g/mol. Its IUPAC name is (2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate.

Molecular Properties

Compound Name(2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate
PubChem CID137472668
Molecular FormulaC20H14F4N6O2
Molecular Weight446.36 g/mol
Exact Mass446.11
IUPAC Name(2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate
SMILES[H]/N=C(\O/C(=N/[H])C(F)F)c1ccc2c(c1)C(=O)N(c1nn(C)cc1-c1cc(F)nc(F)c1)C2
InChIInChI=1S/C20H14F4N6O2/c1-29-8-13(11-5-14(21)27-15(22)6-11)19(28-29)30-7-10-3-2-9(4-12(10)20(30)31)17(25)32-18(26)16(23)24/h2-6,8,16,25-26H,7H2,1H3/b25-17-,26-18+
InChIKeyRLGWMURYFBAEGO-WTHRLWDASA-N
XLogP3.51
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.36
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze (2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate?
The IUPAC name of (2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate (CID 137472668) is (2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate.
What is the SMILES notation for (2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate?
The canonical SMILES for (2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate is [H]/N=C(\O/C(=N/[H])C(F)F)c1ccc2c(c1)C(=O)N(c1nn(C)cc1-c1cc(F)nc(F)c1)C2.
What is the InChIKey of (2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate?
The InChIKey is RLGWMURYFBAEGO-WTHRLWDASA-N. The full InChI is InChI=1S/C20H14F4N6O2/c1-29-8-13(11-5-14(21)27-15(22)6-11)19(28-29)30-7-10-3-2-9(4-12(10)20(30)31)17(25)32-18(26)16(23)24/h2-6,8,16,25-26H,7H2,1H3/b25-17-,26-18+.
What are the key properties of (2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate?
(2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate has a molecular weight of 446.36 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2-difluoroethanimidoyl) 2-[4-(2,6-difluoro-4-pyridinyl)-1-methylpyrazol-3-yl]-3-oxo-1H-isoindole-5-carboximidate is sourced from PubChem (CID 137472668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).