3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea

C19H18F6N6O2S — CID 118086396

IUPAC3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea
SMILESCCS(=O)(=NC(=O)N(C)C)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C19H18F6N6O2S/c1-5-34(33,29-17(32)30(2)3)13-7-11(19(23,24)25)8-26-14(13)16-28-12-6-10(18(20,21)22)9-27-15(12)31(16)4/h6-9H,5H2,1-4H3
InChIKeyPKRGFNXWNVYWDD-UHFFFAOYSA-N
MW508.45 g/mol
LogP4.60
Rot. Bonds3

About 3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea

3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea (PubChem CID 118086396) has the molecular formula C19H18F6N6O2S and a molecular weight of 508.45 g/mol. Its IUPAC name is 3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea.

Molecular Properties

Compound Name3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea
PubChem CID118086396
Molecular FormulaC19H18F6N6O2S
Molecular Weight508.45 g/mol
Exact Mass508.11
IUPAC Name3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea
SMILESCCS(=O)(=NC(=O)N(C)C)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C19H18F6N6O2S/c1-5-34(33,29-17(32)30(2)3)13-7-11(19(23,24)25)8-26-14(13)16-28-12-6-10(18(20,21)22)9-27-15(12)31(16)4/h6-9H,5H2,1-4H3
InChIKeyPKRGFNXWNVYWDD-UHFFFAOYSA-N
XLogP4.60
TPSA93.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.45
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea with MolForge

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Related Compounds

6-(1,1-difluoroethyl)-3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]imidazo[4,5-b]pyridine
CID 118581459
2-[3-ethylsulfonyl-5-(trimethoxymethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 118570981
3-methyl-2-[3-methylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-(1,1,2,2,2-pentafluoroethyl)imidazo[4,5-b]pyridine
CID 90324102
2-[3-[2-(1,3-dioxolan-2-yl)ethylsulfonyl]-5-(trifluoromethyl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 146541035
5-chloro-2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-3,6-dimethylimidazo[4,5-b]pyridine
CID 118581452
3-ethylsulfonyl-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]benzoyl chloride
CID 90382210
N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine
CID 172922026
methyl 1-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]cyclopropane-1-carboxylate
CID 122462272
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-6-methyl-3-(2,2,2-trifluoroethyl)imidazo[4,5-b]pyridine
CID 121366647
2-[3-ethylsulfonyl-5-(1,2,4-triazol-1-yl)-2-pyridinyl]-3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 134521194
2-(5-chloro-3-ethylsulfonyl-2-pyridinyl)-6-(1,1-difluoroethyl)-3-methylimidazo[4,5-b]pyridine
CID 118581455
3-methyl-2-[3-(oxolan-3-ylmethylsulfonyl)-5-(trifluoromethyl)-2-pyridinyl]-6-(trifluoromethyl)imidazo[4,5-b]pyridine
CID 152596947

Frequently Asked Questions

What is the IUPAC name of 3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea?
The IUPAC name of 3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea (CID 118086396) is 3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea.
What is the SMILES notation for 3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea?
The canonical SMILES for 3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea is CCS(=O)(=NC(=O)N(C)C)c1cc(C(F)(F)F)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of 3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea?
The InChIKey is PKRGFNXWNVYWDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18F6N6O2S/c1-5-34(33,29-17(32)30(2)3)13-7-11(19(23,24)25)8-26-14(13)16-28-12-6-10(18(20,21)22)9-27-15(12)31(16)4/h6-9H,5H2,1-4H3.
What are the key properties of 3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea?
3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea has a molecular weight of 508.45 g/mol, XLogP of 4.60, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethyl-[2-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-5-(trifluoromethyl)-3-pyridinyl]-oxo-λ6-sulfanylidene]-1,1-dimethylurea is sourced from PubChem (CID 118086396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).