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

C16H13BrF4N4O — CID 118397056

IUPACN'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide
SMILESC=NN/C=N/C[C@](O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C16H13BrF4N4O/c1-22-25-9-23-8-15(26,12-4-3-11(18)6-13(12)19)16(20,21)14-5-2-10(17)7-24-14/h2-7,9,26H,1,8H2,(H,23,25)/t15-/m0/s1
InChIKeyADKGPOSFAYLXET-HNNXBMFYSA-N
MW433.20 g/mol
LogP3.34
Rot. Bonds7

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

N'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide (PubChem CID 118397056) has the molecular formula C16H13BrF4N4O and a molecular weight of 433.20 g/mol. Its IUPAC name is N'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide.

Molecular Properties

Compound NameN'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide
PubChem CID118397056
Molecular FormulaC16H13BrF4N4O
Molecular Weight433.20 g/mol
Exact Mass432.02
IUPAC NameN'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide
SMILESC=NN/C=N/C[C@](O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1
InChIInChI=1S/C16H13BrF4N4O/c1-22-25-9-23-8-15(26,12-4-3-11(18)6-13(12)19)16(20,21)14-5-2-10(17)7-24-14/h2-7,9,26H,1,8H2,(H,23,25)/t15-/m0/s1
InChIKeyADKGPOSFAYLXET-HNNXBMFYSA-N
XLogP3.34
TPSA69.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.20
LogP ≤ 53.34
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide?
The IUPAC name of N'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide (CID 118397056) is N'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide.
What is the SMILES notation for N'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide?
The canonical SMILES for N'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide is C=NN/C=N/C[C@](O)(c1ccc(F)cc1F)C(F)(F)c1ccc(Br)cn1.
What is the InChIKey of N'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide?
The InChIKey is ADKGPOSFAYLXET-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H13BrF4N4O/c1-22-25-9-23-8-15(26,12-4-3-11(18)6-13(12)19)16(20,21)14-5-2-10(17)7-24-14/h2-7,9,26H,1,8H2,(H,23,25)/t15-/m0/s1.
What are the key properties of N'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide?
N'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide has a molecular weight of 433.20 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2R)-3-(5-bromo-2-pyridinyl)-2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxypropyl]-N-(methylideneamino)methanimidamide is sourced from PubChem (CID 118397056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).