6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one

C22H20FN5O — CID 90748997

IUPAC6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCc1cnc(CNc2ccc(/N=C/C3C(=O)Nc4cc(F)ccc43)cc2C)cn1
InChIInChI=1S/C22H20FN5O/c1-13-7-16(4-6-20(13)27-11-17-10-24-14(2)9-25-17)26-12-19-18-5-3-15(23)8-21(18)28-22(19)29/h3-10,12,19,27H,11H2,1-2H3,(H,28,29)/b26-12+
InChIKeyOMIKONZTRUXZMG-RPPGKUMJSA-N
MW389.43 g/mol
LogP4.28
Rot. Bonds5

About 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one

6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 90748997) has the molecular formula C22H20FN5O and a molecular weight of 389.43 g/mol. Its IUPAC name is 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID90748997
Molecular FormulaC22H20FN5O
Molecular Weight389.43 g/mol
Exact Mass389.17
IUPAC Name6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCc1cnc(CNc2ccc(/N=C/C3C(=O)Nc4cc(F)ccc43)cc2C)cn1
InChIInChI=1S/C22H20FN5O/c1-13-7-16(4-6-20(13)27-11-17-10-24-14(2)9-25-17)26-12-19-18-5-3-15(23)8-21(18)28-22(19)29/h3-10,12,19,27H,11H2,1-2H3,(H,28,29)/b26-12+
InChIKeyOMIKONZTRUXZMG-RPPGKUMJSA-N
XLogP4.28
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 90748997) is 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one is Cc1cnc(CNc2ccc(/N=C/C3C(=O)Nc4cc(F)ccc43)cc2C)cn1.
What is the InChIKey of 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is OMIKONZTRUXZMG-RPPGKUMJSA-N. The full InChI is InChI=1S/C22H20FN5O/c1-13-7-16(4-6-20(13)27-11-17-10-24-14(2)9-25-17)26-12-19-18-5-3-15(23)8-21(18)28-22(19)29/h3-10,12,19,27H,11H2,1-2H3,(H,28,29)/b26-12+.
What are the key properties of 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 389.43 g/mol, XLogP of 4.28, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-3-[[3-methyl-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 90748997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).