N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide

C16H16F3N7S — CID 162598679

IUPACN-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide
SMILES[H]/N=C/N(N)c1ccc(SCC)c(-c2nc3cc(C(F)(F)F)cnc3n2C)n1
InChIInChI=1S/C16H16F3N7S/c1-3-27-11-4-5-12(26(21)8-20)24-13(11)15-23-10-6-9(16(17,18)19)7-22-14(10)25(15)2/h4-8,20H,3,21H2,1-2H3/b20-8+
InChIKeyQZAHKQBRIBSTGZ-DNTJNYDQSA-N
MW395.41 g/mol
LogP3.45
Rot. Bonds5

About N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide

N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide (PubChem CID 162598679) has the molecular formula C16H16F3N7S and a molecular weight of 395.41 g/mol. Its IUPAC name is N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide.

Molecular Properties

Compound NameN-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide
PubChem CID162598679
Molecular FormulaC16H16F3N7S
Molecular Weight395.41 g/mol
Exact Mass395.11
IUPAC NameN-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide
SMILES[H]/N=C/N(N)c1ccc(SCC)c(-c2nc3cc(C(F)(F)F)cnc3n2C)n1
InChIInChI=1S/C16H16F3N7S/c1-3-27-11-4-5-12(26(21)8-20)24-13(11)15-23-10-6-9(16(17,18)19)7-22-14(10)25(15)2/h4-8,20H,3,21H2,1-2H3/b20-8+
InChIKeyQZAHKQBRIBSTGZ-DNTJNYDQSA-N
XLogP3.45
TPSA96.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.41
LogP ≤ 53.45
H-Bond Donors ≤ 52
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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Related Compounds

2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 90275803
2-(5-ethyl-3-ethylsulfanyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 162488587
2-(3-ethylsulfanyl-5-methyl-2-pyridinyl)-3-methylimidazo[4,5-b]pyridine-6-thiol;2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridine-6-thiol
CID 160561559
2-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]acetic acid
CID 175052393
1-[2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-3-methylimidazo[4,5-b]pyridin-6-yl]cyclopropane-1-carbonitrile
CID 137396972
4,7-bis(ethylsulfanyl)-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]isoquinoline
CID 154691028
2-chloro-4-ethylsulfanyl-N,N-dihydroxy-5-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]aniline
CID 162611112
3-ethyl-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134524965
2-(2-ethylsulfanylimidazo[1,2-a]pyridin-3-yl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 155390432
methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate
CID 144690968
2-(3,6-dimethyl-2-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 149142899
1-[6-[6-(1,1-difluoroethyl)-3-methylimidazo[4,5-b]pyridin-2-yl]-5-ethylsulfanyl-3-pyridinyl]cyclopropane-1-carbonitrile
CID 146272307

Frequently Asked Questions

What is the IUPAC name of N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide?
The IUPAC name of N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide (CID 162598679) is N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide.
What is the SMILES notation for N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide?
The canonical SMILES for N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide is [H]/N=C/N(N)c1ccc(SCC)c(-c2nc3cc(C(F)(F)F)cnc3n2C)n1.
What is the InChIKey of N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide?
The InChIKey is QZAHKQBRIBSTGZ-DNTJNYDQSA-N. The full InChI is InChI=1S/C16H16F3N7S/c1-3-27-11-4-5-12(26(21)8-20)24-13(11)15-23-10-6-9(16(17,18)19)7-22-14(10)25(15)2/h4-8,20H,3,21H2,1-2H3/b20-8+.
What are the key properties of N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide?
N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide has a molecular weight of 395.41 g/mol, XLogP of 3.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide is sourced from PubChem (CID 162598679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).