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

C21H17F2N5O — CID 90896024

IUPAC4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCc1cnc(CNc2ccc(/N=C/C3C(=O)Nc4cccc(F)c43)cc2F)cn1
InChIInChI=1S/C21H17F2N5O/c1-12-8-25-14(9-24-12)10-27-18-6-5-13(7-17(18)23)26-11-15-20-16(22)3-2-4-19(20)28-21(15)29/h2-9,11,15,27H,10H2,1H3,(H,28,29)/b26-11+
InChIKeyBGPKTXIWBFLKTA-KBKYJPHKSA-N
MW393.40 g/mol
LogP4.11
Rot. Bonds5

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

4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one (PubChem CID 90896024) has the molecular formula C21H17F2N5O and a molecular weight of 393.40 g/mol. Its IUPAC name is 4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one.

Molecular Properties

Compound Name4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
PubChem CID90896024
Molecular FormulaC21H17F2N5O
Molecular Weight393.40 g/mol
Exact Mass393.14
IUPAC Name4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one
SMILESCc1cnc(CNc2ccc(/N=C/C3C(=O)Nc4cccc(F)c43)cc2F)cn1
InChIInChI=1S/C21H17F2N5O/c1-12-8-25-14(9-24-12)10-27-18-6-5-13(7-17(18)23)26-11-15-20-16(22)3-2-4-19(20)28-21(15)29/h2-9,11,15,27H,10H2,1H3,(H,28,29)/b26-11+
InChIKeyBGPKTXIWBFLKTA-KBKYJPHKSA-N
XLogP4.11
TPSA79.27 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one with MolForge

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Related Compounds

n-[2-(1-Benzyl-piperidin-4-yl)-ethyl]-2-(1-methyl-1h-indol-3-yl)-acetamide
CID 11603489
2-[3,5-bis(trifluoromethyl)phenyl]-N-[4-(4-fluoro-2-methylphenyl)-6-(5-oxopyrrolidin-3-yl)pyridin-3-yl]-N,2-dimethylpropanamide
CID 52932923
2-(4-Fluorophenyl)-N-(3-Piperidin-4-Yl-1h-Indol-5-Yl)ethanamide
CID 75277373
(3E)-3-[[1-[(4-fluorophenyl)methyl]pyridin-1-ium-4-yl]methylidene]-1H-indol-2-one chloride
CID 118708859
1H-Indole-3-acetamide, 1-[(4-fluorophenyl)methyl]-N-4-pyridinyl-
CID 9885185
N-Isopropyl-2-(2-phenyl-1H-indol-3-yl)-N-pyrazin-2-ylmethyl-acetamide
CID 10156870
3-[5-fluoro-1-[(4-fluorophenyl)methyl]indol-3-yl]-N-pyridin-4-ylpropanamide
CID 10739200
2-(1-benzyl-5-fluoroindol-3-yl)-N-pyridin-4-ylacetamide
CID 10784684
2-[5-fluoro-1-[(4-fluorophenyl)methyl]-2-methylindol-3-yl]-N-pyridin-4-ylacetamide
CID 10834293
2-[1-(4-fluorophenyl)indol-3-yl]-N-pyridin-4-ylacetamide
CID 11791788
2-(1-benzyl-5-fluoro-2-methylindol-3-yl)-N-pyridin-4-ylacetamide
CID 11793726
N-[5-(2-Fluoro-phenyl)-1-methyl-2,3-dihydro-1H-benzo[e][1,4]diazepin-2-ylmethyl]-2-(1H-indol-3-yl)-acetamide
CID 20152922

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The IUPAC name of 4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one (CID 90896024) is 4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one.
What is the SMILES notation for 4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The canonical SMILES for 4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one is Cc1cnc(CNc2ccc(/N=C/C3C(=O)Nc4cccc(F)c43)cc2F)cn1.
What is the InChIKey of 4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
The InChIKey is BGPKTXIWBFLKTA-KBKYJPHKSA-N. The full InChI is InChI=1S/C21H17F2N5O/c1-12-8-25-14(9-24-12)10-27-18-6-5-13(7-17(18)23)26-11-15-20-16(22)3-2-4-19(20)28-21(15)29/h2-9,11,15,27H,10H2,1H3,(H,28,29)/b26-11+.
What are the key properties of 4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one?
4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one has a molecular weight of 393.40 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-[[3-fluoro-4-[(5-methylpyrazin-2-yl)methylamino]phenyl]iminomethyl]-1,3-dihydroindol-2-one is sourced from PubChem (CID 90896024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).