N-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide

C15H13BrF4N4O — CID 118395275

IUPACN-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
SMILESNN/C=N/C[C@@](O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C15H13BrF4N4O/c16-9-1-4-13(23-6-9)15(19,20)14(25,7-22-8-24-21)11-3-2-10(17)5-12(11)18/h1-6,8,25H,7,21H2,(H,22,24)/t14-/m1/s1
InChIKeyYQZJORJHHMYNQW-CQSZACIVSA-N
MW421.19 g/mol
LogP2.59
Rot. Bonds6

About N-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide

N-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide (PubChem CID 118395275) has the molecular formula C15H13BrF4N4O and a molecular weight of 421.19 g/mol. Its IUPAC name is N-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide.

Molecular Properties

Compound NameN-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
PubChem CID118395275
Molecular FormulaC15H13BrF4N4O
Molecular Weight421.19 g/mol
Exact Mass420.02
IUPAC NameN-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide
SMILESNN/C=N/C[C@@](O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C15H13BrF4N4O/c16-9-1-4-13(23-6-9)15(19,20)14(25,7-22-8-24-21)11-3-2-10(17)5-12(11)18/h1-6,8,25H,7,21H2,(H,22,24)/t14-/m1/s1
InChIKeyYQZJORJHHMYNQW-CQSZACIVSA-N
XLogP2.59
TPSA83.53 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.19
LogP ≤ 52.59
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'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?
The IUPAC name of N-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide (CID 118395275) is N-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide.
What is the SMILES notation for N-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?
The canonical SMILES for N-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide is NN/C=N/C[C@@](O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.
What is the InChIKey of N-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?
The InChIKey is YQZJORJHHMYNQW-CQSZACIVSA-N. The full InChI is InChI=1S/C15H13BrF4N4O/c16-9-1-4-13(23-6-9)15(19,20)14(25,7-22-8-24-21)11-3-2-10(17)5-12(11)18/h1-6,8,25H,7,21H2,(H,22,24)/t14-/m1/s1.
What are the key properties of N-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide?
N-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide has a molecular weight of 421.19 g/mol, XLogP of 2.59, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N'-[(2S)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]methanimidamide is sourced from PubChem (CID 118395275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).