N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide

C16H13F9N4S — CID 139518358

IUPACN-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide
SMILESFC(F)(F)c1ccc2nc(NC(=S)CC(C(F)(F)F)C(F)(F)F)n(C3CCC3)c2n1
InChIInChI=1S/C16H13F9N4S/c17-14(18,19)9(15(20,21)22)6-11(30)28-13-26-8-4-5-10(16(23,24)25)27-12(8)29(13)7-2-1-3-7/h4-5,7,9H,1-3,6H2,(H,26,28,30)
InChIKeyREDHAUIKOAQPNK-UHFFFAOYSA-N
MW464.36 g/mol
LogP6.05
Rot. Bonds4

About N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide

N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide (PubChem CID 139518358) has the molecular formula C16H13F9N4S and a molecular weight of 464.36 g/mol. Its IUPAC name is N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide.

Molecular Properties

Compound NameN-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide
PubChem CID139518358
Molecular FormulaC16H13F9N4S
Molecular Weight464.36 g/mol
Exact Mass464.07
IUPAC NameN-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide
SMILESFC(F)(F)c1ccc2nc(NC(=S)CC(C(F)(F)F)C(F)(F)F)n(C3CCC3)c2n1
InChIInChI=1S/C16H13F9N4S/c17-14(18,19)9(15(20,21)22)6-11(30)28-13-26-8-4-5-10(16(23,24)25)27-12(8)29(13)7-2-1-3-7/h4-5,7,9H,1-3,6H2,(H,26,28,30)
InChIKeyREDHAUIKOAQPNK-UHFFFAOYSA-N
XLogP6.05
TPSA42.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.36
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide?
The IUPAC name of N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide (CID 139518358) is N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide.
What is the SMILES notation for N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide?
The canonical SMILES for N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide is FC(F)(F)c1ccc2nc(NC(=S)CC(C(F)(F)F)C(F)(F)F)n(C3CCC3)c2n1.
What is the InChIKey of N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide?
The InChIKey is REDHAUIKOAQPNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F9N4S/c17-14(18,19)9(15(20,21)22)6-11(30)28-13-26-8-4-5-10(16(23,24)25)27-12(8)29(13)7-2-1-3-7/h4-5,7,9H,1-3,6H2,(H,26,28,30).
What are the key properties of N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide?
N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide has a molecular weight of 464.36 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-cyclobutyl-5-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]-4,4,4-trifluoro-3-(trifluoromethyl)butanethioamide is sourced from PubChem (CID 139518358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).