N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine

C18H19F3N6O2S — CID 172922026

IUPACN-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine
SMILESCCN/N=C/c1cnc(-c2nc3cc(C(F)(F)F)cnc3n2C)c(S(=O)(=O)CC)c1
InChIInChI=1S/C18H19F3N6O2S/c1-4-24-25-9-11-6-14(30(28,29)5-2)15(22-8-11)17-26-13-7-12(18(19,20)21)10-23-16(13)27(17)3/h6-10,24H,4-5H2,1-3H3/b25-9+
InChIKeyMAQVYLOGWYTFIA-YCPBAFNGSA-N
MW440.45 g/mol
LogP2.79
Rot. Bonds6

About N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine

N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine (PubChem CID 172922026) has the molecular formula C18H19F3N6O2S and a molecular weight of 440.45 g/mol. Its IUPAC name is N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine.

Molecular Properties

Compound NameN-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine
PubChem CID172922026
Molecular FormulaC18H19F3N6O2S
Molecular Weight440.45 g/mol
Exact Mass440.12
IUPAC NameN-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine
SMILESCCN/N=C/c1cnc(-c2nc3cc(C(F)(F)F)cnc3n2C)c(S(=O)(=O)CC)c1
InChIInChI=1S/C18H19F3N6O2S/c1-4-24-25-9-11-6-14(30(28,29)5-2)15(22-8-11)17-26-13-7-12(18(19,20)21)10-23-16(13)27(17)3/h6-10,24H,4-5H2,1-3H3/b25-9+
InChIKeyMAQVYLOGWYTFIA-YCPBAFNGSA-N
XLogP2.79
TPSA102.13 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.45
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine?
The IUPAC name of N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine (CID 172922026) is N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine.
What is the SMILES notation for N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine?
The canonical SMILES for N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine is CCN/N=C/c1cnc(-c2nc3cc(C(F)(F)F)cnc3n2C)c(S(=O)(=O)CC)c1.
What is the InChIKey of N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine?
The InChIKey is MAQVYLOGWYTFIA-YCPBAFNGSA-N. The full InChI is InChI=1S/C18H19F3N6O2S/c1-4-24-25-9-11-6-14(30(28,29)5-2)15(22-8-11)17-26-13-7-12(18(19,20)21)10-23-16(13)27(17)3/h6-10,24H,4-5H2,1-3H3/b25-9+.
What are the key properties of N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine?
N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine has a molecular weight of 440.45 g/mol, XLogP of 2.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[5-ethylsulfonyl-6-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-3-pyridinyl]methylideneamino]ethanamine is sourced from PubChem (CID 172922026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).