(E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide

C24H21FN8O — CID 167446993

IUPAC(E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide
SMILES[H]/N=C/C(=C\C)C(=O)Nc1cccc(-n2nc(Nc3cc(F)c(N)c(/C=N/[H])c3)c3ccccc32)n1
InChIInChI=1S/C24H21FN8O/c1-2-14(12-26)24(34)31-20-8-5-9-21(30-20)33-19-7-4-3-6-17(19)23(32-33)29-16-10-15(13-27)22(28)18(25)11-16/h2-13,26-27H,28H2,1H3,(H,29,32)(H,30,31,34)/b14-2+,26-12+,27-13+
InChIKeyZAEDIUQUFMUZIR-VCGUXRAQSA-N
MW456.49 g/mol
LogP4.42
Rot. Bonds7

About (E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide

(E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide (PubChem CID 167446993) has the molecular formula C24H21FN8O and a molecular weight of 456.49 g/mol. Its IUPAC name is (E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide
PubChem CID167446993
Molecular FormulaC24H21FN8O
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC Name(E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide
SMILES[H]/N=C/C(=C\C)C(=O)Nc1cccc(-n2nc(Nc3cc(F)c(N)c(/C=N/[H])c3)c3ccccc32)n1
InChIInChI=1S/C24H21FN8O/c1-2-14(12-26)24(34)31-20-8-5-9-21(30-20)33-19-7-4-3-6-17(19)23(32-33)29-16-10-15(13-27)22(28)18(25)11-16/h2-13,26-27H,28H2,1H3,(H,29,32)(H,30,31,34)/b14-2+,26-12+,27-13+
InChIKeyZAEDIUQUFMUZIR-VCGUXRAQSA-N
XLogP4.42
TPSA145.56 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 54.42
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide?
The IUPAC name of (E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide (CID 167446993) is (E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide.
What is the SMILES notation for (E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide?
The canonical SMILES for (E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide is [H]/N=C/C(=C\C)C(=O)Nc1cccc(-n2nc(Nc3cc(F)c(N)c(/C=N/[H])c3)c3ccccc32)n1.
What is the InChIKey of (E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide?
The InChIKey is ZAEDIUQUFMUZIR-VCGUXRAQSA-N. The full InChI is InChI=1S/C24H21FN8O/c1-2-14(12-26)24(34)31-20-8-5-9-21(30-20)33-19-7-4-3-6-17(19)23(32-33)29-16-10-15(13-27)22(28)18(25)11-16/h2-13,26-27H,28H2,1H3,(H,29,32)(H,30,31,34)/b14-2+,26-12+,27-13+.
What are the key properties of (E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide?
(E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide has a molecular weight of 456.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[6-[3-(4-amino-3-fluoro-5-methanimidoylanilino)indazol-1-yl]-2-pyridinyl]-2-methanimidoylbut-2-enamide is sourced from PubChem (CID 167446993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).