(2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide

C15H18FN5O — CID 88899961

IUPAC(2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide
SMILESC=C/C(=C\N/C(N)=N/C1(c2ncccc2F)CCC1)C(N)=O
InChIInChI=1S/C15H18FN5O/c1-2-10(13(17)22)9-20-14(18)21-15(6-4-7-15)12-11(16)5-3-8-19-12/h2-3,5,8-9H,1,4,6-7H2,(H2,17,22)(H3,18,20,21)/b10-9+
InChIKeyZUWMZSXSZZJFDT-MDZDMXLPSA-N
MW303.34 g/mol
LogP1.06
Rot. Bonds5

About (2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide

(2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide (PubChem CID 88899961) has the molecular formula C15H18FN5O and a molecular weight of 303.34 g/mol. Its IUPAC name is (2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide.

Molecular Properties

Compound Name(2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide
PubChem CID88899961
Molecular FormulaC15H18FN5O
Molecular Weight303.34 g/mol
Exact Mass303.15
IUPAC Name(2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide
SMILESC=C/C(=C\N/C(N)=N/C1(c2ncccc2F)CCC1)C(N)=O
InChIInChI=1S/C15H18FN5O/c1-2-10(13(17)22)9-20-14(18)21-15(6-4-7-15)12-11(16)5-3-8-19-12/h2-3,5,8-9H,1,4,6-7H2,(H2,17,22)(H3,18,20,21)/b10-9+
InChIKeyZUWMZSXSZZJFDT-MDZDMXLPSA-N
XLogP1.06
TPSA106.39 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.34
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide?
The IUPAC name of (2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide (CID 88899961) is (2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide.
What is the SMILES notation for (2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide?
The canonical SMILES for (2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide is C=C/C(=C\N/C(N)=N/C1(c2ncccc2F)CCC1)C(N)=O.
What is the InChIKey of (2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide?
The InChIKey is ZUWMZSXSZZJFDT-MDZDMXLPSA-N. The full InChI is InChI=1S/C15H18FN5O/c1-2-10(13(17)22)9-20-14(18)21-15(6-4-7-15)12-11(16)5-3-8-19-12/h2-3,5,8-9H,1,4,6-7H2,(H2,17,22)(H3,18,20,21)/b10-9+.
What are the key properties of (2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide?
(2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide has a molecular weight of 303.34 g/mol, XLogP of 1.06, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-[[[N'-[1-(3-fluoro-2-pyridinyl)cyclobutyl]carbamimidoyl]amino]methylidene]but-3-enamide is sourced from PubChem (CID 88899961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).