N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide

C24H28F3N5O2S — CID 137279872

IUPACN,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
SMILESCCc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)s1
InChIInChI=1S/C24H28F3N5O2S/c1-2-17-10-11-20(35-17)18-14-19(30-23(33)21(18)22(31-28)32-29)15-6-8-16(9-7-15)34-13-5-3-4-12-24(25,26)27/h6-11,14H,2-5,12-13,28-29H2,1H3,(H,30,33)(H,31,32)
InChIKeyPWEQRDXXXCCFRI-UHFFFAOYSA-N
MW507.58 g/mol
LogP4.92
Rot. Bonds10

About N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide

N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137279872) has the molecular formula C24H28F3N5O2S and a molecular weight of 507.58 g/mol. Its IUPAC name is N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137279872
Molecular FormulaC24H28F3N5O2S
Molecular Weight507.58 g/mol
Exact Mass507.19
IUPAC NameN,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide
SMILESCCc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)s1
InChIInChI=1S/C24H28F3N5O2S/c1-2-17-10-11-20(35-17)18-14-19(30-23(33)21(18)22(31-28)32-29)15-6-8-16(9-7-15)34-13-5-3-4-12-24(25,26)27/h6-11,14H,2-5,12-13,28-29H2,1H3,(H,30,33)(H,31,32)
InChIKeyPWEQRDXXXCCFRI-UHFFFAOYSA-N
XLogP4.92
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.58
LogP ≤ 54.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide (CID 137279872) is N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide is CCc1ccc(-c2cc(-c3ccc(OCCCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)s1.
What is the InChIKey of N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is PWEQRDXXXCCFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28F3N5O2S/c1-2-17-10-11-20(35-17)18-14-19(30-23(33)21(18)22(31-28)32-29)15-6-8-16(9-7-15)34-13-5-3-4-12-24(25,26)27/h6-11,14H,2-5,12-13,28-29H2,1H3,(H,30,33)(H,31,32).
What are the key properties of N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide?
N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 507.58 g/mol, XLogP of 4.92, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(6,6,6-trifluorohexoxy)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137279872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).