2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

C28H25F3N6O4 — CID 66826855

IUPAC2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24N6O2.C2HF3O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22;3-2(4,5)1(6)7/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31);(H,6,7)
InChIKeyGRBZNJSUHJUHSU-UHFFFAOYSA-N
MW566.54 g/mol
LogP5.45
Rot. Bonds7

About 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid

2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (PubChem CID 66826855) has the molecular formula C28H25F3N6O4 and a molecular weight of 566.54 g/mol. Its IUPAC name is 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
PubChem CID66826855
Molecular FormulaC28H25F3N6O4
Molecular Weight566.54 g/mol
Exact Mass566.19
IUPAC Name2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid
SMILESCC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.O=C(O)C(F)(F)F
InChIInChI=1S/C26H24N6O2.C2HF3O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22;3-2(4,5)1(6)7/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31);(H,6,7)
InChIKeyGRBZNJSUHJUHSU-UHFFFAOYSA-N
XLogP5.45
TPSA142.12 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.54
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid (CID 66826855) is 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is CC(C)NC(=O)COc1cccc(-c2nc(Nc3ccc4[nH]ncc4c3)c3ccccc3n2)c1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is GRBZNJSUHJUHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N6O2.C2HF3O2/c1-16(2)28-24(33)15-34-20-7-5-6-17(13-20)25-30-23-9-4-3-8-21(23)26(31-25)29-19-10-11-22-18(12-19)14-27-32-22;3-2(4,5)1(6)7/h3-14,16H,15H2,1-2H3,(H,27,32)(H,28,33)(H,29,30,31);(H,6,7).
What are the key properties of 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid?
2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 566.54 g/mol, XLogP of 5.45, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(1H-indazol-5-ylamino)quinazolin-2-yl]phenoxy]-N-propan-2-ylacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66826855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).