N-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide

C18H16F3IN4O3S — CID 121397951

IUPACN-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1cc(NC(C)=O)c(I)cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C18H16F3IN4O3S/c1-4-30(28,29)15-6-12(24-9(2)27)11(22)5-10(15)17-25-13-7-16(18(19,20)21)23-8-14(13)26(17)3/h5-8H,4H2,1-3H3,(H,24,27)
InChIKeyGCLDRJXZKSUKKT-UHFFFAOYSA-N
MW552.32 g/mol
LogP4.01
Rot. Bonds4

About N-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide

N-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide (PubChem CID 121397951) has the molecular formula C18H16F3IN4O3S and a molecular weight of 552.32 g/mol. Its IUPAC name is N-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide
PubChem CID121397951
Molecular FormulaC18H16F3IN4O3S
Molecular Weight552.32 g/mol
Exact Mass551.99
IUPAC NameN-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide
SMILESCCS(=O)(=O)c1cc(NC(C)=O)c(I)cc1-c1nc2cc(C(F)(F)F)ncc2n1C
InChIInChI=1S/C18H16F3IN4O3S/c1-4-30(28,29)15-6-12(24-9(2)27)11(22)5-10(15)17-25-13-7-16(18(19,20)21)23-8-14(13)26(17)3/h5-8H,4H2,1-3H3,(H,24,27)
InChIKeyGCLDRJXZKSUKKT-UHFFFAOYSA-N
XLogP4.01
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.32
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide?
The IUPAC name of N-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide (CID 121397951) is N-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide.
What is the SMILES notation for N-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide?
The canonical SMILES for N-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide is CCS(=O)(=O)c1cc(NC(C)=O)c(I)cc1-c1nc2cc(C(F)(F)F)ncc2n1C.
What is the InChIKey of N-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide?
The InChIKey is GCLDRJXZKSUKKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3IN4O3S/c1-4-30(28,29)15-6-12(24-9(2)27)11(22)5-10(15)17-25-13-7-16(18(19,20)21)23-8-14(13)26(17)3/h5-8H,4H2,1-3H3,(H,24,27).
What are the key properties of N-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide?
N-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide has a molecular weight of 552.32 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-ethylsulfonyl-2-iodo-4-[3-methyl-6-(trifluoromethyl)imidazo[4,5-c]pyridin-2-yl]phenyl]acetamide is sourced from PubChem (CID 121397951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).