5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol

C19H14F3N7O — CID 123692829

IUPAC5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol
SMILES[H]/N=C(/n1nc(-c2cncc(O)c2)cc/c1=N\[H])C(F)(F)c1ccc2nn(C)cc2c1F
InChIInChI=1S/C19H14F3N7O/c1-28-9-12-15(26-28)3-2-13(17(12)20)19(21,22)18(24)29-16(23)5-4-14(27-29)10-6-11(30)8-25-7-10/h2-9,23-24,30H,1H3/b23-16+,24-18+
InChIKeyHOZBBTRBLOPSJE-LRZMZADRSA-N
MW413.36 g/mol
LogP2.77
Rot. Bonds3

About 5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol

5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol (PubChem CID 123692829) has the molecular formula C19H14F3N7O and a molecular weight of 413.36 g/mol. Its IUPAC name is 5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol.

Molecular Properties

Compound Name5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol
PubChem CID123692829
Molecular FormulaC19H14F3N7O
Molecular Weight413.36 g/mol
Exact Mass413.12
IUPAC Name5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol
SMILES[H]/N=C(/n1nc(-c2cncc(O)c2)cc/c1=N\[H])C(F)(F)c1ccc2nn(C)cc2c1F
InChIInChI=1S/C19H14F3N7O/c1-28-9-12-15(26-28)3-2-13(17(12)20)19(21,22)18(24)29-16(23)5-4-14(27-29)10-6-11(30)8-25-7-10/h2-9,23-24,30H,1H3/b23-16+,24-18+
InChIKeyHOZBBTRBLOPSJE-LRZMZADRSA-N
XLogP2.77
TPSA116.46 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 52.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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 5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol?
The IUPAC name of 5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol (CID 123692829) is 5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol.
What is the SMILES notation for 5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol?
The canonical SMILES for 5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol is [H]/N=C(/n1nc(-c2cncc(O)c2)cc/c1=N\[H])C(F)(F)c1ccc2nn(C)cc2c1F.
What is the InChIKey of 5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol?
The InChIKey is HOZBBTRBLOPSJE-LRZMZADRSA-N. The full InChI is InChI=1S/C19H14F3N7O/c1-28-9-12-15(26-28)3-2-13(17(12)20)19(21,22)18(24)29-16(23)5-4-14(27-29)10-6-11(30)8-25-7-10/h2-9,23-24,30H,1H3/b23-16+,24-18+.
What are the key properties of 5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol?
5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol has a molecular weight of 413.36 g/mol, XLogP of 2.77, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[2,2-difluoro-2-(4-fluoro-2-methylindazol-5-yl)ethanimidoyl]-6-iminopyridazin-3-yl]pyridin-3-ol is sourced from PubChem (CID 123692829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).