N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide

C18H16F3N5O3S — CID 59410678

IUPACN-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCNS(C)(=O)=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C18H16F3N5O3S/c1-26-10-23-17-14(9-22)25-13(8-15(17)26)11-3-4-16(12(7-11)18(19,20)21)29-6-5-24-30(2,27)28/h3-4,7-8,10,24H,5-6H2,1-2H3
InChIKeyDCZYPFROQYMJPQ-UHFFFAOYSA-N
MW439.42 g/mol
LogP2.45
Rot. Bonds6

About N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide

N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide (PubChem CID 59410678) has the molecular formula C18H16F3N5O3S and a molecular weight of 439.42 g/mol. Its IUPAC name is N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide
PubChem CID59410678
Molecular FormulaC18H16F3N5O3S
Molecular Weight439.42 g/mol
Exact Mass439.09
IUPAC NameN-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide
SMILESCn1cnc2c(C#N)nc(-c3ccc(OCCNS(C)(=O)=O)c(C(F)(F)F)c3)cc21
InChIInChI=1S/C18H16F3N5O3S/c1-26-10-23-17-14(9-22)25-13(8-15(17)26)11-3-4-16(12(7-11)18(19,20)21)29-6-5-24-30(2,27)28/h3-4,7-8,10,24H,5-6H2,1-2H3
InChIKeyDCZYPFROQYMJPQ-UHFFFAOYSA-N
XLogP2.45
TPSA109.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.42
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide (CID 59410678) is N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide is Cn1cnc2c(C#N)nc(-c3ccc(OCCNS(C)(=O)=O)c(C(F)(F)F)c3)cc21.
What is the InChIKey of N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide?
The InChIKey is DCZYPFROQYMJPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O3S/c1-26-10-23-17-14(9-22)25-13(8-15(17)26)11-3-4-16(12(7-11)18(19,20)21)29-6-5-24-30(2,27)28/h3-4,7-8,10,24H,5-6H2,1-2H3.
What are the key properties of N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide?
N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide has a molecular weight of 439.42 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(4-cyano-1-methylimidazo[4,5-c]pyridin-6-yl)-2-(trifluoromethyl)phenoxy]ethyl]methanesulfonamide is sourced from PubChem (CID 59410678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).