N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide

C21H20F4N6O2 — CID 135293369

IUPACN'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide
SMILESN/C=N\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccccn2)cn1
InChIInChI=1S/C21H20F4N6O2/c22-14-4-6-17(18(23)9-14)20(32,12-31(27)30-13-26)21(24,25)19-7-5-16(10-29-19)33-11-15-3-1-2-8-28-15/h1-10,13,32H,11-12,27H2,(H2,26,30)
InChIKeyFOAKVWQEQSRADV-UHFFFAOYSA-N
MW464.42 g/mol
LogP2.39
Rot. Bonds9

About N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide

N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide (PubChem CID 135293369) has the molecular formula C21H20F4N6O2 and a molecular weight of 464.42 g/mol. Its IUPAC name is N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide.

Molecular Properties

Compound NameN'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide
PubChem CID135293369
Molecular FormulaC21H20F4N6O2
Molecular Weight464.42 g/mol
Exact Mass464.16
IUPAC NameN'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide
SMILESN/C=N\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccccn2)cn1
InChIInChI=1S/C21H20F4N6O2/c22-14-4-6-17(18(23)9-14)20(32,12-31(27)30-13-26)21(24,25)19-7-5-16(10-29-19)33-11-15-3-1-2-8-28-15/h1-10,13,32H,11-12,27H2,(H2,26,30)
InChIKeyFOAKVWQEQSRADV-UHFFFAOYSA-N
XLogP2.39
TPSA122.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.42
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide?
The IUPAC name of N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide (CID 135293369) is N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide.
What is the SMILES notation for N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide?
The canonical SMILES for N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide is N/C=N\N(N)CC(O)(c1ccc(F)cc1F)C(F)(F)c1ccc(OCc2ccccn2)cn1.
What is the InChIKey of N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide?
The InChIKey is FOAKVWQEQSRADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F4N6O2/c22-14-4-6-17(18(23)9-14)20(32,12-31(27)30-13-26)21(24,25)19-7-5-16(10-29-19)33-11-15-3-1-2-8-28-15/h1-10,13,32H,11-12,27H2,(H2,26,30).
What are the key properties of N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide?
N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide has a molecular weight of 464.42 g/mol, XLogP of 2.39, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[amino-[2-(2,4-difluorophenyl)-3,3-difluoro-2-hydroxy-3-[5-(pyridin-2-ylmethoxy)-2-pyridinyl]propyl]amino]methanimidamide is sourced from PubChem (CID 135293369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).