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

C22H24F3N5O2S — CID 137279792

IUPACN,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
SMILESCCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)s1
InChIInChI=1S/C22H24F3N5O2S/c1-2-15-8-9-18(33-15)16-12-17(28-21(31)19(16)20(29-26)30-27)13-4-6-14(7-5-13)32-11-3-10-22(23,24)25/h4-9,12H,2-3,10-11,26-27H2,1H3,(H,28,31)(H,29,30)
InChIKeyAURXJTOELNYYOP-UHFFFAOYSA-N
MW479.53 g/mol
LogP4.14
Rot. Bonds8

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

N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide (PubChem CID 137279792) has the molecular formula C22H24F3N5O2S and a molecular weight of 479.53 g/mol. Its IUPAC name is N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide.

Molecular Properties

Compound NameN,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
PubChem CID137279792
Molecular FormulaC22H24F3N5O2S
Molecular Weight479.53 g/mol
Exact Mass479.16
IUPAC NameN,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide
SMILESCCc1ccc(-c2cc(-c3ccc(OCCCC(F)(F)F)cc3)[nH]c(=O)c2/C(=N/N)NN)s1
InChIInChI=1S/C22H24F3N5O2S/c1-2-15-8-9-18(33-15)16-12-17(28-21(31)19(16)20(29-26)30-27)13-4-6-14(7-5-13)32-11-3-10-22(23,24)25/h4-9,12H,2-3,10-11,26-27H2,1H3,(H,28,31)(H,29,30)
InChIKeyAURXJTOELNYYOP-UHFFFAOYSA-N
XLogP4.14
TPSA118.52 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.53
LogP ≤ 54.14
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-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
The IUPAC name of N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide (CID 137279792) is N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide.
What is the SMILES notation for N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
The canonical SMILES for N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide is CCc1ccc(-c2cc(-c3ccc(OCCCC(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-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
The InChIKey is AURXJTOELNYYOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F3N5O2S/c1-2-15-8-9-18(33-15)16-12-17(28-21(31)19(16)20(29-26)30-27)13-4-6-14(7-5-13)32-11-3-10-22(23,24)25/h4-9,12H,2-3,10-11,26-27H2,1H3,(H,28,31)(H,29,30).
What are the key properties of N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide?
N,N'-diamino-4-(5-ethylthiophen-2-yl)-2-oxo-6-[4-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide has a molecular weight of 479.53 g/mol, XLogP of 4.14, 8 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-(4,4,4-trifluorobutoxy)phenyl]-1H-pyridine-3-carboximidamide is sourced from PubChem (CID 137279792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).