N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline

C18H18F3N5O2S — CID 142513307

IUPACN-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline
SMILESCCNc1cc(SCC)c(-c2nc3cc(C(F)(F)F)cnc3n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18F3N5O2S/c1-4-22-12-8-15(29-5-2)11(7-14(12)26(27)28)16-24-13-6-10(18(19,20)21)9-23-17(13)25(16)3/h6-9,22H,4-5H2,1-3H3
InChIKeyFKCSOLBKQCEDTQ-UHFFFAOYSA-N
MW425.44 g/mol
LogP5.11
Rot. Bonds6

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

N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline (PubChem CID 142513307) has the molecular formula C18H18F3N5O2S and a molecular weight of 425.44 g/mol. Its IUPAC name is N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline.

Molecular Properties

Compound NameN-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline
PubChem CID142513307
Molecular FormulaC18H18F3N5O2S
Molecular Weight425.44 g/mol
Exact Mass425.11
IUPAC NameN-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline
SMILESCCNc1cc(SCC)c(-c2nc3cc(C(F)(F)F)cnc3n2C)cc1[N+](=O)[O-]
InChIInChI=1S/C18H18F3N5O2S/c1-4-22-12-8-15(29-5-2)11(7-14(12)26(27)28)16-24-13-6-10(18(19,20)21)9-23-17(13)25(16)3/h6-9,22H,4-5H2,1-3H3
InChIKeyFKCSOLBKQCEDTQ-UHFFFAOYSA-N
XLogP5.11
TPSA85.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.44
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline with MolForge

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Related Compounds

1-ethyl-5-ethylsulfanyl-3-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzimidazol-2-one
CID 137380193
methyl 3-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoate
CID 144690968
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-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]acetic acid
CID 175052393
3-ethyl-2-[3-ethylsulfanyl-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134524965
2-[4-ethylsulfonyl-6-(trifluoromethyl)-3-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118148715
N-amino-N-[5-ethylsulfanyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-pyridinyl]methanimidamide
CID 162598679
2-(3-ethylsulfinyl-4-pyridinyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 66600583
3-methyl-2-(3-methylsulfanyl-4-pyridinyl)-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 66600646
2-[5-(4-chloro-2-ethylsulfanyl-5-nitrophenyl)-4-methyl-1,2,4-triazol-3-yl]-4-(trifluoromethyl)pyridine
CID 131987430
2-(2-fluorophenyl)-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 67981840

Frequently Asked Questions

What is the IUPAC name of N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline?
The IUPAC name of N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline (CID 142513307) is N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline.
What is the SMILES notation for N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline?
The canonical SMILES for N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline is CCNc1cc(SCC)c(-c2nc3cc(C(F)(F)F)cnc3n2C)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline?
The InChIKey is FKCSOLBKQCEDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O2S/c1-4-22-12-8-15(29-5-2)11(7-14(12)26(27)28)16-24-13-6-10(18(19,20)21)9-23-17(13)25(16)3/h6-9,22H,4-5H2,1-3H3.
What are the key properties of N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline?
N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline has a molecular weight of 425.44 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-5-ethylsulfanyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-2-nitroaniline is sourced from PubChem (CID 142513307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).