(Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide

C16H15F3N4O — CID 145198589

IUPAC(Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N\c1cccc(C(O)c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C16H15F3N4O/c1-8(20)5-13(21)23-14-4-2-3-12(22-14)16(24)9-6-10(17)15(19)11(18)7-9/h2-7,16,24H,20H2,1H3,(H2,21,22,23)/b8-5-
InChIKeyYRSJUHGIMGPBHU-YVMONPNESA-N
MW336.32 g/mol
LogP2.43
Rot. Bonds4

About (Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide

(Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide (PubChem CID 145198589) has the molecular formula C16H15F3N4O and a molecular weight of 336.32 g/mol. Its IUPAC name is (Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide.

Molecular Properties

Compound Name(Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide
PubChem CID145198589
Molecular FormulaC16H15F3N4O
Molecular Weight336.32 g/mol
Exact Mass336.12
IUPAC Name(Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide
SMILESC/C(N)=C/C(N)=N\c1cccc(C(O)c2cc(F)c(F)c(F)c2)n1
InChIInChI=1S/C16H15F3N4O/c1-8(20)5-13(21)23-14-4-2-3-12(22-14)16(24)9-6-10(17)15(19)11(18)7-9/h2-7,16,24H,20H2,1H3,(H2,21,22,23)/b8-5-
InChIKeyYRSJUHGIMGPBHU-YVMONPNESA-N
XLogP2.43
TPSA97.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 52.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide?
The IUPAC name of (Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide (CID 145198589) is (Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide.
What is the SMILES notation for (Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide?
The canonical SMILES for (Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide is C/C(N)=C/C(N)=N\c1cccc(C(O)c2cc(F)c(F)c(F)c2)n1.
What is the InChIKey of (Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide?
The InChIKey is YRSJUHGIMGPBHU-YVMONPNESA-N. The full InChI is InChI=1S/C16H15F3N4O/c1-8(20)5-13(21)23-14-4-2-3-12(22-14)16(24)9-6-10(17)15(19)11(18)7-9/h2-7,16,24H,20H2,1H3,(H2,21,22,23)/b8-5-.
What are the key properties of (Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide?
(Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide has a molecular weight of 336.32 g/mol, XLogP of 2.43, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-amino-N'-[6-[hydroxy-(3,4,5-trifluorophenyl)methyl]-2-pyridinyl]but-2-enimidamide is sourced from PubChem (CID 145198589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).