(2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide

C19H15F5N6O2 — CID 168678346

IUPAC(2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide
SMILESCc1cc(/N=C/C(=N\N)C(=O)Nc2c[nH]c3cc(F)c(F)cc23)cnc1OCC(F)(F)F
InChIInChI=1S/C19H15F5N6O2/c1-9-2-10(5-28-18(9)32-8-19(22,23)24)26-7-16(30-25)17(31)29-15-6-27-14-4-13(21)12(20)3-11(14)15/h2-7,27H,8,25H2,1H3,(H,29,31)/b26-7+,30-16+
InChIKeyDSTSZPODHLYEFK-ZIVXJUIJSA-N
MW454.36 g/mol
LogP3.75
Rot. Bonds6

About (2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide

(2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide (PubChem CID 168678346) has the molecular formula C19H15F5N6O2 and a molecular weight of 454.36 g/mol. Its IUPAC name is (2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide.

Molecular Properties

Compound Name(2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide
PubChem CID168678346
Molecular FormulaC19H15F5N6O2
Molecular Weight454.36 g/mol
Exact Mass454.12
IUPAC Name(2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide
SMILESCc1cc(/N=C/C(=N\N)C(=O)Nc2c[nH]c3cc(F)c(F)cc23)cnc1OCC(F)(F)F
InChIInChI=1S/C19H15F5N6O2/c1-9-2-10(5-28-18(9)32-8-19(22,23)24)26-7-16(30-25)17(31)29-15-6-27-14-4-13(21)12(20)3-11(14)15/h2-7,27H,8,25H2,1H3,(H,29,31)/b26-7+,30-16+
InChIKeyDSTSZPODHLYEFK-ZIVXJUIJSA-N
XLogP3.75
TPSA117.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.36
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide?
The IUPAC name of (2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide (CID 168678346) is (2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide.
What is the SMILES notation for (2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide?
The canonical SMILES for (2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide is Cc1cc(/N=C/C(=N\N)C(=O)Nc2c[nH]c3cc(F)c(F)cc23)cnc1OCC(F)(F)F.
What is the InChIKey of (2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide?
The InChIKey is DSTSZPODHLYEFK-ZIVXJUIJSA-N. The full InChI is InChI=1S/C19H15F5N6O2/c1-9-2-10(5-28-18(9)32-8-19(22,23)24)26-7-16(30-25)17(31)29-15-6-27-14-4-13(21)12(20)3-11(14)15/h2-7,27H,8,25H2,1H3,(H,29,31)/b26-7+,30-16+.
What are the key properties of (2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide?
(2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide has a molecular weight of 454.36 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-N-(5,6-difluoro-1H-indol-3-yl)-2-hydrazinylidene-3-[[5-methyl-6-(2,2,2-trifluoroethoxy)-3-pyridinyl]imino]propanamide is sourced from PubChem (CID 168678346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).