5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol

C22H17F4N5O — CID 135605073

IUPAC5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESCc1cnc(CNc2ccc(/N=C/c3c(O)[nH]c4ccc(F)cc34)cc2C(F)(F)F)cn1
InChIInChI=1S/C22H17F4N5O/c1-12-8-28-15(9-27-12)10-30-20-5-3-14(7-18(20)22(24,25)26)29-11-17-16-6-13(23)2-4-19(16)31-21(17)32/h2-9,11,30-32H,10H2,1H3/b29-11+
InChIKeyQJIMWKGADYVSQI-VPUKRXIYSA-N
MW443.40 g/mol
LogP5.49
Rot. Bonds5

About 5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol

5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol (PubChem CID 135605073) has the molecular formula C22H17F4N5O and a molecular weight of 443.40 g/mol. Its IUPAC name is 5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol.

Molecular Properties

Compound Name5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol
PubChem CID135605073
Molecular FormulaC22H17F4N5O
Molecular Weight443.40 g/mol
Exact Mass443.14
IUPAC Name5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol
SMILESCc1cnc(CNc2ccc(/N=C/c3c(O)[nH]c4ccc(F)cc34)cc2C(F)(F)F)cn1
InChIInChI=1S/C22H17F4N5O/c1-12-8-28-15(9-27-12)10-30-20-5-3-14(7-18(20)22(24,25)26)29-11-17-16-6-13(23)2-4-19(16)31-21(17)32/h2-9,11,30-32H,10H2,1H3/b29-11+
InChIKeyQJIMWKGADYVSQI-VPUKRXIYSA-N
XLogP5.49
TPSA86.19 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.40
LogP ≤ 55.49
H-Bond Donors ≤ 53
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 5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The IUPAC name of 5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol (CID 135605073) is 5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol.
What is the SMILES notation for 5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The canonical SMILES for 5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol is Cc1cnc(CNc2ccc(/N=C/c3c(O)[nH]c4ccc(F)cc34)cc2C(F)(F)F)cn1.
What is the InChIKey of 5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol?
The InChIKey is QJIMWKGADYVSQI-VPUKRXIYSA-N. The full InChI is InChI=1S/C22H17F4N5O/c1-12-8-28-15(9-27-12)10-30-20-5-3-14(7-18(20)22(24,25)26)29-11-17-16-6-13(23)2-4-19(16)31-21(17)32/h2-9,11,30-32H,10H2,1H3/b29-11+.
What are the key properties of 5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol?
5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol has a molecular weight of 443.40 g/mol, XLogP of 5.49, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-3-[[4-[(5-methylpyrazin-2-yl)methylamino]-3-(trifluoromethyl)phenyl]iminomethyl]-1H-indol-2-ol is sourced from PubChem (CID 135605073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).