N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide

C25H23FN4O3 — CID 166865299

IUPACN-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide
SMILESC=C(c1cc(OC)c(OC)cc1C(=O)N(N)Cc1ccc(C#N)cc1)c1ccc(C)nc1F
InChIInChI=1S/C25H23FN4O3/c1-15-5-10-19(24(26)29-15)16(2)20-11-22(32-3)23(33-4)12-21(20)25(31)30(28)14-18-8-6-17(13-27)7-9-18/h5-12H,2,14,28H2,1,3-4H3
InChIKeyKBNTURYMSASJEU-UHFFFAOYSA-N
MW446.48 g/mol
LogP4.00
Rot. Bonds7

About N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide

N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide (PubChem CID 166865299) has the molecular formula C25H23FN4O3 and a molecular weight of 446.48 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide
PubChem CID166865299
Molecular FormulaC25H23FN4O3
Molecular Weight446.48 g/mol
Exact Mass446.18
IUPAC NameN-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide
SMILESC=C(c1cc(OC)c(OC)cc1C(=O)N(N)Cc1ccc(C#N)cc1)c1ccc(C)nc1F
InChIInChI=1S/C25H23FN4O3/c1-15-5-10-19(24(26)29-15)16(2)20-11-22(32-3)23(33-4)12-21(20)25(31)30(28)14-18-8-6-17(13-27)7-9-18/h5-12H,2,14,28H2,1,3-4H3
InChIKeyKBNTURYMSASJEU-UHFFFAOYSA-N
XLogP4.00
TPSA101.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.48
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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 N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide (CID 166865299) is N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide is C=C(c1cc(OC)c(OC)cc1C(=O)N(N)Cc1ccc(C#N)cc1)c1ccc(C)nc1F.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide?
The InChIKey is KBNTURYMSASJEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN4O3/c1-15-5-10-19(24(26)29-15)16(2)20-11-22(32-3)23(33-4)12-21(20)25(31)30(28)14-18-8-6-17(13-27)7-9-18/h5-12H,2,14,28H2,1,3-4H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide?
N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide has a molecular weight of 446.48 g/mol, XLogP of 4.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-2-[1-(2-fluoro-6-methyl-3-pyridinyl)ethenyl]-4,5-dimethoxybenzohydrazide is sourced from PubChem (CID 166865299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).