(E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane

C29H31ClFN7O — CID 167447170

IUPAC(E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane
SMILESCCCC.[H]/N=C/C(=C\C)C(=O)Nc1cc(-n2nc(Nc3ccc(N)c(/C=N/[H])c3Cl)c3ccccc32)ccc1F
InChIInChI=1S/C25H21ClFN7O.C4H10/c1-2-14(12-28)25(35)32-21-11-15(7-8-18(21)27)34-22-6-4-3-5-16(22)24(33-34)31-20-10-9-19(30)17(13-29)23(20)26;1-3-4-2/h2-13,28-29H,30H2,1H3,(H,31,33)(H,32,35);3-4H2,1-2H3/b14-2+,28-12+,29-13+;
InChIKeyGKXYPUVAMQWLJW-FEZPZUPYSA-N
MW548.07 g/mol
LogP7.48
Rot. Bonds8

About (E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane

(E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane (PubChem CID 167447170) has the molecular formula C29H31ClFN7O and a molecular weight of 548.07 g/mol. Its IUPAC name is (E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane.

Molecular Properties

Compound Name(E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane
PubChem CID167447170
Molecular FormulaC29H31ClFN7O
Molecular Weight548.07 g/mol
Exact Mass547.23
IUPAC Name(E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane
SMILESCCCC.[H]/N=C/C(=C\C)C(=O)Nc1cc(-n2nc(Nc3ccc(N)c(/C=N/[H])c3Cl)c3ccccc32)ccc1F
InChIInChI=1S/C25H21ClFN7O.C4H10/c1-2-14(12-28)25(35)32-21-11-15(7-8-18(21)27)34-22-6-4-3-5-16(22)24(33-34)31-20-10-9-19(30)17(13-29)23(20)26;1-3-4-2/h2-13,28-29H,30H2,1H3,(H,31,33)(H,32,35);3-4H2,1-2H3/b14-2+,28-12+,29-13+;
InChIKeyGKXYPUVAMQWLJW-FEZPZUPYSA-N
XLogP7.48
TPSA132.67 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.07
LogP ≤ 57.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane?
The IUPAC name of (E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane (CID 167447170) is (E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane.
What is the SMILES notation for (E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane?
The canonical SMILES for (E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane is CCCC.[H]/N=C/C(=C\C)C(=O)Nc1cc(-n2nc(Nc3ccc(N)c(/C=N/[H])c3Cl)c3ccccc32)ccc1F.
What is the InChIKey of (E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane?
The InChIKey is GKXYPUVAMQWLJW-FEZPZUPYSA-N. The full InChI is InChI=1S/C25H21ClFN7O.C4H10/c1-2-14(12-28)25(35)32-21-11-15(7-8-18(21)27)34-22-6-4-3-5-16(22)24(33-34)31-20-10-9-19(30)17(13-29)23(20)26;1-3-4-2/h2-13,28-29H,30H2,1H3,(H,31,33)(H,32,35);3-4H2,1-2H3/b14-2+,28-12+,29-13+;.
What are the key properties of (E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane?
(E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane has a molecular weight of 548.07 g/mol, XLogP of 7.48, 8 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-[3-(4-amino-2-chloro-3-methanimidoylanilino)indazol-1-yl]-2-fluorophenyl]-2-methanimidoylbut-2-enamide;butane is sourced from PubChem (CID 167447170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).