2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

C22H16F4N4O4 — CID 136962197

IUPAC2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c(C2COc3ccc(F)cc3C2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C20H15FN4O2.C2HF3O2/c21-15-2-4-18-12(6-15)5-13(10-27-18)19-24-17-3-1-11(14-8-22-23-9-14)7-16(17)20(26)25-19;3-2(4,5)1(6)7/h1-4,6-9,13H,5,10H2,(H,22,23)(H,24,25,26);(H,6,7)
InChIKeyTXYOTWWCQLRHNP-UHFFFAOYSA-N
MW476.39 g/mol
LogP3.80
Rot. Bonds2

About 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid

2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (PubChem CID 136962197) has the molecular formula C22H16F4N4O4 and a molecular weight of 476.39 g/mol. Its IUPAC name is 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
PubChem CID136962197
Molecular FormulaC22H16F4N4O4
Molecular Weight476.39 g/mol
Exact Mass476.11
IUPAC Name2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=c1[nH]c(C2COc3ccc(F)cc3C2)nc2ccc(-c3cn[nH]c3)cc12
InChIInChI=1S/C20H15FN4O2.C2HF3O2/c21-15-2-4-18-12(6-15)5-13(10-27-18)19-24-17-3-1-11(14-8-22-23-9-14)7-16(17)20(26)25-19;3-2(4,5)1(6)7/h1-4,6-9,13H,5,10H2,(H,22,23)(H,24,25,26);(H,6,7)
InChIKeyTXYOTWWCQLRHNP-UHFFFAOYSA-N
XLogP3.80
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.39
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

6-(1H-pyrazol-4-yl)-2-[6-(1H-pyrazol-4-yl)-3,4-dihydro-2H-chromen-3-yl]-1H-benzimidazole;bis(2,2,2-trifluoroacetic acid)
CID 117075618
2-(5-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid
CID 136962204
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-7-(1H-pyrazol-4-yl)-3H-quinazolin-4-one
CID 135894313
2-(6-methoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1,3-benzothiazole;bis(2,2,2-trifluoroacetic acid)
CID 117076871
2-(6-propoxy-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-1H-benzimidazole
CID 58164372
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
CID 117077031
6-N,6-N-dimethyl-3-N-[4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3,6-dicarboxamide;2,2,2-trifluoroacetic acid
CID 117075463
6-fluoro-2-(7-methoxy-3,4-dihydro-2H-chromen-3-yl)-5-(1H-pyrazol-4-yl)-1H-benzimidazole;bis(2,2,2-trifluoroacetate)
CID 117075508
3-[6-(2-aminopyrimidin-4-yl)-1H-benzimidazol-2-yl]-N-methoxy-N-methyl-3,4-dihydro-2H-chromene-6-carboxamide;2,2,2-trifluoroacetic acid
CID 117076361
N-[2-[2-(dimethylamino)ethyl-methylamino]-4-(1H-pyrazol-4-yl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-3-carboxamide
CID 58310645
N-[2-methoxy-4-(1H-pyrazol-4-yl)phenyl]-3,4-dihydro-2H-chromene-3-carboxamide;2,2,2-trifluoroacetic acid
CID 117075293
2-(6-fluoro-2,3-dihydro-1,4-benzodioxin-2-yl)-6-pyridin-4-yl-1H-benzimidazole;2,2,2-trifluoroacetic acid
CID 117074797

Frequently Asked Questions

What is the IUPAC name of 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid (CID 136962197) is 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=c1[nH]c(C2COc3ccc(F)cc3C2)nc2ccc(-c3cn[nH]c3)cc12.
What is the InChIKey of 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
The InChIKey is TXYOTWWCQLRHNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15FN4O2.C2HF3O2/c21-15-2-4-18-12(6-15)5-13(10-27-18)19-24-17-3-1-11(14-8-22-23-9-14)7-16(17)20(26)25-19;3-2(4,5)1(6)7/h1-4,6-9,13H,5,10H2,(H,22,23)(H,24,25,26);(H,6,7).
What are the key properties of 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid?
2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid has a molecular weight of 476.39 g/mol, XLogP of 3.80, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-fluoro-3,4-dihydro-2H-chromen-3-yl)-6-(1H-pyrazol-4-yl)-3H-quinazolin-4-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 136962197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).