1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one

C28H22F3N5O2 — CID 165044044

IUPAC1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
SMILESCn1ccc(-c2ccc3c(Oc4ccc(CC(=O)CCc5ccc(C(F)(F)F)nc5)cc4)ncnc3c2)n1
InChIInChI=1S/C28H22F3N5O2/c1-36-13-12-24(35-36)20-6-10-23-25(15-20)33-17-34-27(23)38-22-8-3-18(4-9-22)14-21(37)7-2-19-5-11-26(32-16-19)28(29,30)31/h3-6,8-13,15-17H,2,7,14H2,1H3
InChIKeyOPFVEECJOCIIKF-UHFFFAOYSA-N
MW517.51 g/mol
LogP5.98
Rot. Bonds8

About 1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one

1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one (PubChem CID 165044044) has the molecular formula C28H22F3N5O2 and a molecular weight of 517.51 g/mol. Its IUPAC name is 1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one.

Molecular Properties

Compound Name1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
PubChem CID165044044
Molecular FormulaC28H22F3N5O2
Molecular Weight517.51 g/mol
Exact Mass517.17
IUPAC Name1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one
SMILESCn1ccc(-c2ccc3c(Oc4ccc(CC(=O)CCc5ccc(C(F)(F)F)nc5)cc4)ncnc3c2)n1
InChIInChI=1S/C28H22F3N5O2/c1-36-13-12-24(35-36)20-6-10-23-25(15-20)33-17-34-27(23)38-22-8-3-18(4-9-22)14-21(37)7-2-19-5-11-26(32-16-19)28(29,30)31/h3-6,8-13,15-17H,2,7,14H2,1H3
InChIKeyOPFVEECJOCIIKF-UHFFFAOYSA-N
XLogP5.98
TPSA82.79 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500517.51
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one with MolForge

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Related Compounds

N-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-N-methyl-3-[6-(trifluoromethyl)-3-pyridinyl]propanamide
CID 165031012
1-[5-[7-(dimethylamino)quinazolin-4-yl]oxyindol-1-yl]-3-[6-(trifluoromethyl)-3-pyridinyl]propan-1-one
CID 164957876
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-1-methyl-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 155206513
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(1,3-thiazol-2-yl)butan-2-one
CID 164977612
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 155195529
1-[4-[7-(dimethylamino)quinazolin-4-yl]oxyphenyl]-4-(furan-2-yl)butan-2-one
CID 164979475
N-hydroxy-2-[4-(7-methoxyquinazolin-4-yl)oxyphenyl]acetamide
CID 172991562
1-[4-[7-[4-(oxetan-3-yl)piperazin-1-yl]quinazolin-4-yl]oxyphenyl]-3-[[6-(trifluoromethyl)-3-pyridinyl]methyl]urea
CID 155206387
2-[4-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]acetyl chloride
CID 86238128
5-(1-methylpyrazol-3-yl)-6-[4-(trifluoromethyl)phenoxy]pyridine-3-carboxylic acid
CID 170701180
17-oxo-18-[6-(trifluoromethyl)-3-pyridinyl]octadecanoic acid
CID 158712353
4-(1-methylpyrazol-4-yl)-1-[4-(trifluoromethyl)phenyl]butan-2-one
CID 103023880

Frequently Asked Questions

What is the IUPAC name of 1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The IUPAC name of 1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one (CID 165044044) is 1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one.
What is the SMILES notation for 1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The canonical SMILES for 1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one is Cn1ccc(-c2ccc3c(Oc4ccc(CC(=O)CCc5ccc(C(F)(F)F)nc5)cc4)ncnc3c2)n1.
What is the InChIKey of 1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
The InChIKey is OPFVEECJOCIIKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22F3N5O2/c1-36-13-12-24(35-36)20-6-10-23-25(15-20)33-17-34-27(23)38-22-8-3-18(4-9-22)14-21(37)7-2-19-5-11-26(32-16-19)28(29,30)31/h3-6,8-13,15-17H,2,7,14H2,1H3.
What are the key properties of 1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one?
1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one has a molecular weight of 517.51 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[7-(1-methylpyrazol-3-yl)quinazolin-4-yl]oxyphenyl]-4-[6-(trifluoromethyl)-3-pyridinyl]butan-2-one is sourced from PubChem (CID 165044044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).