2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate

C19H19FN4O2 — CID 139564182

IUPAC2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate
SMILESC/N=C(\N)OCCc1cc(C#Cc2ccc(C(=O)NC)cn2)ccc1F
InChIInChI=1S/C19H19FN4O2/c1-22-18(25)15-5-7-16(24-12-15)6-3-13-4-8-17(20)14(11-13)9-10-26-19(21)23-2/h4-5,7-8,11-12H,9-10H2,1-2H3,(H2,21,23)(H,22,25)
InChIKeyUDAXBOHPTQCUFB-UHFFFAOYSA-N
MW354.39 g/mol
LogP1.48
Rot. Bonds4

About 2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate

2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate (PubChem CID 139564182) has the molecular formula C19H19FN4O2 and a molecular weight of 354.39 g/mol. Its IUPAC name is 2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate.

Molecular Properties

Compound Name2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate
PubChem CID139564182
Molecular FormulaC19H19FN4O2
Molecular Weight354.39 g/mol
Exact Mass354.15
IUPAC Name2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate
SMILESC/N=C(\N)OCCc1cc(C#Cc2ccc(C(=O)NC)cn2)ccc1F
InChIInChI=1S/C19H19FN4O2/c1-22-18(25)15-5-7-16(24-12-15)6-3-13-4-8-17(20)14(11-13)9-10-26-19(21)23-2/h4-5,7-8,11-12H,9-10H2,1-2H3,(H2,21,23)(H,22,25)
InChIKeyUDAXBOHPTQCUFB-UHFFFAOYSA-N
XLogP1.48
TPSA89.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 51.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate?
The IUPAC name of 2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate (CID 139564182) is 2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate.
What is the SMILES notation for 2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate?
The canonical SMILES for 2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate is C/N=C(\N)OCCc1cc(C#Cc2ccc(C(=O)NC)cn2)ccc1F.
What is the InChIKey of 2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate?
The InChIKey is UDAXBOHPTQCUFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19FN4O2/c1-22-18(25)15-5-7-16(24-12-15)6-3-13-4-8-17(20)14(11-13)9-10-26-19(21)23-2/h4-5,7-8,11-12H,9-10H2,1-2H3,(H2,21,23)(H,22,25).
What are the key properties of 2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate?
2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate has a molecular weight of 354.39 g/mol, XLogP of 1.48, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-5-[2-[5-(methylcarbamoyl)-2-pyridinyl]ethynyl]phenyl]ethyl N'-methylcarbamimidate is sourced from PubChem (CID 139564182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).