N-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide

C16H16BrF3N4O — CID 137428770

IUPACN-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide
SMILESCC(F)(c1ccc(Br)cn1)C(O)(C/N=C/NN)c1ccc(F)cc1F
InChIInChI=1S/C16H16BrF3N4O/c1-15(20,14-5-2-10(17)7-23-14)16(25,8-22-9-24-21)12-4-3-11(18)6-13(12)19/h2-7,9,25H,8,21H2,1H3,(H,22,24)
InChIKeyFBPMSQFHEVLMDE-UHFFFAOYSA-N
MW417.23 g/mol
LogP2.69
Rot. Bonds6

About N-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide

N-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide (PubChem CID 137428770) has the molecular formula C16H16BrF3N4O and a molecular weight of 417.23 g/mol. Its IUPAC name is N-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide.

Molecular Properties

Compound NameN-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide
PubChem CID137428770
Molecular FormulaC16H16BrF3N4O
Molecular Weight417.23 g/mol
Exact Mass416.05
IUPAC NameN-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide
SMILESCC(F)(c1ccc(Br)cn1)C(O)(C/N=C/NN)c1ccc(F)cc1F
InChIInChI=1S/C16H16BrF3N4O/c1-15(20,14-5-2-10(17)7-23-14)16(25,8-22-9-24-21)12-4-3-11(18)6-13(12)19/h2-7,9,25H,8,21H2,1H3,(H,22,24)
InChIKeyFBPMSQFHEVLMDE-UHFFFAOYSA-N
XLogP2.69
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.23
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide?
The IUPAC name of N-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide (CID 137428770) is N-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide.
What is the SMILES notation for N-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide?
The canonical SMILES for N-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide is CC(F)(c1ccc(Br)cn1)C(O)(C/N=C/NN)c1ccc(F)cc1F.
What is the InChIKey of N-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide?
The InChIKey is FBPMSQFHEVLMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16BrF3N4O/c1-15(20,14-5-2-10(17)7-23-14)16(25,8-22-9-24-21)12-4-3-11(18)6-13(12)19/h2-7,9,25H,8,21H2,1H3,(H,22,24).
What are the key properties of N-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide?
N-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide has a molecular weight of 417.23 g/mol, XLogP of 2.69, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-[3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3-fluoro-2-hydroxybutyl]methanimidamide is sourced from PubChem (CID 137428770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).