N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide

C20H21BF5N3O3S — CID 178092971

IUPACN-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
SMILESCC1(C)OB(c2ccn3c(C(=O)Nc4cccc(S(F)(F)(F)(F)F)c4)cnc3c2)OC1(C)C
InChIInChI=1S/C20H21BF5N3O3S/c1-19(2)20(3,4)32-21(31-19)13-8-9-29-16(12-27-17(29)10-13)18(30)28-14-6-5-7-15(11-14)33(22,23,24,25)26/h5-12H,1-4H3,(H,28,30)
InChIKeyYDFWWEQCNQLOBP-UHFFFAOYSA-N
MW489.28 g/mol
LogP5.54
Rot. Bonds4

About N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide

N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 178092971) has the molecular formula C20H21BF5N3O3S and a molecular weight of 489.28 g/mol. Its IUPAC name is N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID178092971
Molecular FormulaC20H21BF5N3O3S
Molecular Weight489.28 g/mol
Exact Mass489.13
IUPAC NameN-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
SMILESCC1(C)OB(c2ccn3c(C(=O)Nc4cccc(S(F)(F)(F)(F)F)c4)cnc3c2)OC1(C)C
InChIInChI=1S/C20H21BF5N3O3S/c1-19(2)20(3,4)32-21(31-19)13-8-9-29-16(12-27-17(29)10-13)18(30)28-14-6-5-7-15(11-14)33(22,23,24,25)26/h5-12H,1-4H3,(H,28,30)
InChIKeyYDFWWEQCNQLOBP-UHFFFAOYSA-N
XLogP5.54
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.28
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide (CID 178092971) is N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide.
What is the SMILES notation for N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide is CC1(C)OB(c2ccn3c(C(=O)Nc4cccc(S(F)(F)(F)(F)F)c4)cnc3c2)OC1(C)C.
What is the InChIKey of N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is YDFWWEQCNQLOBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BF5N3O3S/c1-19(2)20(3,4)32-21(31-19)13-8-9-29-16(12-27-17(29)10-13)18(30)28-14-6-5-7-15(11-14)33(22,23,24,25)26/h5-12H,1-4H3,(H,28,30).
What are the key properties of N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide?
N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide has a molecular weight of 489.28 g/mol, XLogP of 5.54, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(pentafluoro-λ6-sulfanyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide is sourced from PubChem (CID 178092971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).