5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide

C18H18F3N5O4S — CID 78324489

IUPAC5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1cc(C(=O)N(C)OC)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C18H18F3N5O4S/c1-5-31(28,29)13-6-10(17(27)26(3)30-4)8-22-14(13)16-24-12-7-11(18(19,20)21)9-23-15(12)25(16)2/h6-9H,5H2,1-4H3
InChIKeySTGCJUKUUJNUTA-UHFFFAOYSA-N
MW457.43 g/mol
LogP2.48
Rot. Bonds5

About 5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide

5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide (PubChem CID 78324489) has the molecular formula C18H18F3N5O4S and a molecular weight of 457.43 g/mol. Its IUPAC name is 5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide
PubChem CID78324489
Molecular FormulaC18H18F3N5O4S
Molecular Weight457.43 g/mol
Exact Mass457.10
IUPAC Name5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide
SMILESCCS(=O)(=O)c1cc(C(=O)N(C)OC)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C
InChIInChI=1S/C18H18F3N5O4S/c1-5-31(28,29)13-6-10(17(27)26(3)30-4)8-22-14(13)16-24-12-7-11(18(19,20)21)9-23-15(12)25(16)2/h6-9H,5H2,1-4H3
InChIKeySTGCJUKUUJNUTA-UHFFFAOYSA-N
XLogP2.48
TPSA107.28 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.43
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide?
The IUPAC name of 5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide (CID 78324489) is 5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide.
What is the SMILES notation for 5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide?
The canonical SMILES for 5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide is CCS(=O)(=O)c1cc(C(=O)N(C)OC)cnc1-c1nc2cc(C(F)(F)F)cnc2n1C.
What is the InChIKey of 5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide?
The InChIKey is STGCJUKUUJNUTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3N5O4S/c1-5-31(28,29)13-6-10(17(27)26(3)30-4)8-22-14(13)16-24-12-7-11(18(19,20)21)9-23-15(12)25(16)2/h6-9H,5H2,1-4H3.
What are the key properties of 5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide?
5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide has a molecular weight of 457.43 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethylsulfonyl-N-methoxy-N-methyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 78324489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).