ethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide

C23H26BF4N3O3 — CID 178092728

IUPACethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
SMILESCC.CC1(C)OB(c2ccn3c(C(=O)Nc4cc(C(F)(F)F)ccc4F)cnc3c2)OC1(C)C
InChIInChI=1S/C21H20BF4N3O3.C2H6/c1-19(2)20(3,4)32-22(31-19)13-7-8-29-16(11-27-17(29)10-13)18(30)28-15-9-12(21(24,25)26)5-6-14(15)23;1-2/h5-11H,1-4H3,(H,28,30);1-2H3
InChIKeyWHXVCPMGUJRVSZ-UHFFFAOYSA-N
MW479.28 g/mol
LogP5.07
Rot. Bonds3

About ethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide

ethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide (PubChem CID 178092728) has the molecular formula C23H26BF4N3O3 and a molecular weight of 479.28 g/mol. Its IUPAC name is ethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide.

Molecular Properties

Compound Nameethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
PubChem CID178092728
Molecular FormulaC23H26BF4N3O3
Molecular Weight479.28 g/mol
Exact Mass479.20
IUPAC Nameethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide
SMILESCC.CC1(C)OB(c2ccn3c(C(=O)Nc4cc(C(F)(F)F)ccc4F)cnc3c2)OC1(C)C
InChIInChI=1S/C21H20BF4N3O3.C2H6/c1-19(2)20(3,4)32-22(31-19)13-7-8-29-16(11-27-17(29)10-13)18(30)28-15-9-12(21(24,25)26)5-6-14(15)23;1-2/h5-11H,1-4H3,(H,28,30);1-2H3
InChIKeyWHXVCPMGUJRVSZ-UHFFFAOYSA-N
XLogP5.07
TPSA64.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.28
LogP ≤ 55.07
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 ethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide?
The IUPAC name of ethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide (CID 178092728) is ethane;N-[2-fluoro-5-(trifluoromethyl)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 ethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide?
The canonical SMILES for ethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide is CC.CC1(C)OB(c2ccn3c(C(=O)Nc4cc(C(F)(F)F)ccc4F)cnc3c2)OC1(C)C.
What is the InChIKey of ethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide?
The InChIKey is WHXVCPMGUJRVSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BF4N3O3.C2H6/c1-19(2)20(3,4)32-22(31-19)13-7-8-29-16(11-27-17(29)10-13)18(30)28-15-9-12(21(24,25)26)5-6-14(15)23;1-2/h5-11H,1-4H3,(H,28,30);1-2H3.
What are the key properties of ethane;N-[2-fluoro-5-(trifluoromethyl)phenyl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)imidazo[1,2-a]pyridine-3-carboxamide?
ethane;N-[2-fluoro-5-(trifluoromethyl)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 479.28 g/mol, XLogP of 5.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-fluoro-5-(trifluoromethyl)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 178092728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).