N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide

C22H26FN5O2 — CID 144840311

IUPACN-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESN/C=C\C(=C/N)CNC(=O)c1ccc(-c2cc(C3CCOCC3)cnc2N)cc1F
InChIInChI=1S/C22H26FN5O2/c23-20-10-16(1-2-18(20)22(29)28-12-14(11-25)3-6-24)19-9-17(13-27-21(19)26)15-4-7-30-8-5-15/h1-3,6,9-11,13,15H,4-5,7-8,12,24-25H2,(H2,26,27)(H,28,29)/b6-3-,14-11+
InChIKeyLLHFYAISWMOEBU-SPQCEJSXSA-N
MW411.48 g/mol
LogP2.41
Rot. Bonds6

About N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide

N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide (PubChem CID 144840311) has the molecular formula C22H26FN5O2 and a molecular weight of 411.48 g/mol. Its IUPAC name is N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide.

Molecular Properties

Compound NameN-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide
PubChem CID144840311
Molecular FormulaC22H26FN5O2
Molecular Weight411.48 g/mol
Exact Mass411.21
IUPAC NameN-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide
SMILESN/C=C\C(=C/N)CNC(=O)c1ccc(-c2cc(C3CCOCC3)cnc2N)cc1F
InChIInChI=1S/C22H26FN5O2/c23-20-10-16(1-2-18(20)22(29)28-12-14(11-25)3-6-24)19-9-17(13-27-21(19)26)15-4-7-30-8-5-15/h1-3,6,9-11,13,15H,4-5,7-8,12,24-25H2,(H2,26,27)(H,28,29)/b6-3-,14-11+
InChIKeyLLHFYAISWMOEBU-SPQCEJSXSA-N
XLogP2.41
TPSA129.28 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 52.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide?
The IUPAC name of N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide (CID 144840311) is N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide.
What is the SMILES notation for N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide?
The canonical SMILES for N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide is N/C=C\C(=C/N)CNC(=O)c1ccc(-c2cc(C3CCOCC3)cnc2N)cc1F.
What is the InChIKey of N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide?
The InChIKey is LLHFYAISWMOEBU-SPQCEJSXSA-N. The full InChI is InChI=1S/C22H26FN5O2/c23-20-10-16(1-2-18(20)22(29)28-12-14(11-25)3-6-24)19-9-17(13-27-21(19)26)15-4-7-30-8-5-15/h1-3,6,9-11,13,15H,4-5,7-8,12,24-25H2,(H2,26,27)(H,28,29)/b6-3-,14-11+.
What are the key properties of N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide?
N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide has a molecular weight of 411.48 g/mol, XLogP of 2.41, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z,2E)-4-amino-2-(aminomethylidene)but-3-enyl]-4-[2-amino-5-(oxan-4-yl)-3-pyridinyl]-2-fluorobenzamide is sourced from PubChem (CID 144840311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).