5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid

C27H24F4N6O4 — CID 135348075

IUPAC5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3cccc(C4CC4)n3)ccc2F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23FN6O2.C2HF3O2/c1-15(2)32-14-27-31-24(32)21-6-3-7-22(28-21)30-25(33)18-13-17(11-12-19(18)26)34-23-8-4-5-20(29-23)16-9-10-16;3-2(4,5)1(6)7/h3-8,11-16H,9-10H2,1-2H3,(H,28,30,33);(H,6,7)
InChIKeyKSCAUUXHLSZKNT-UHFFFAOYSA-N
MW572.52 g/mol
LogP6.01
Rot. Bonds7

About 5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid

5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid (PubChem CID 135348075) has the molecular formula C27H24F4N6O4 and a molecular weight of 572.52 g/mol. Its IUPAC name is 5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
PubChem CID135348075
Molecular FormulaC27H24F4N6O4
Molecular Weight572.52 g/mol
Exact Mass572.18
IUPAC Name5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid
SMILESCC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3cccc(C4CC4)n3)ccc2F)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C25H23FN6O2.C2HF3O2/c1-15(2)32-14-27-31-24(32)21-6-3-7-22(28-21)30-25(33)18-13-17(11-12-19(18)26)34-23-8-4-5-20(29-23)16-9-10-16;3-2(4,5)1(6)7/h3-8,11-16H,9-10H2,1-2H3,(H,28,30,33);(H,6,7)
InChIKeyKSCAUUXHLSZKNT-UHFFFAOYSA-N
XLogP6.01
TPSA132.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.52
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid (CID 135348075) is 5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid is CC(C)n1cnnc1-c1cccc(NC(=O)c2cc(Oc3cccc(C4CC4)n3)ccc2F)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?
The InChIKey is KSCAUUXHLSZKNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN6O2.C2HF3O2/c1-15(2)32-14-27-31-24(32)21-6-3-7-22(28-21)30-25(33)18-13-17(11-12-19(18)26)34-23-8-4-5-20(29-23)16-9-10-16;3-2(4,5)1(6)7/h3-8,11-16H,9-10H2,1-2H3,(H,28,30,33);(H,6,7).
What are the key properties of 5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid?
5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid has a molecular weight of 572.52 g/mol, XLogP of 6.01, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-cyclopropyl-2-pyridinyl)oxy]-2-fluoro-N-[6-(4-propan-2-yl-1,2,4-triazol-3-yl)-2-pyridinyl]benzamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 135348075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).