1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

C24H22F3N5O2 — CID 58439650

IUPAC1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCn1ncc(C2CCCCC2)c1-n1cnc(=O)c2cc(Oc3ncccc3C(F)(F)F)ccc21
InChIInChI=1S/C24H22F3N5O2/c1-31-23(18(13-30-31)15-6-3-2-4-7-15)32-14-29-21(33)17-12-16(9-10-20(17)32)34-22-19(24(25,26)27)8-5-11-28-22/h5,8-15H,2-4,6-7H2,1H3
InChIKeyWRRDZHRXJHFGLB-UHFFFAOYSA-N
MW469.47 g/mol
LogP5.37
Rot. Bonds4

About 1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one

1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (PubChem CID 58439650) has the molecular formula C24H22F3N5O2 and a molecular weight of 469.47 g/mol. Its IUPAC name is 1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.

Molecular Properties

Compound Name1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
PubChem CID58439650
Molecular FormulaC24H22F3N5O2
Molecular Weight469.47 g/mol
Exact Mass469.17
IUPAC Name1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one
SMILESCn1ncc(C2CCCCC2)c1-n1cnc(=O)c2cc(Oc3ncccc3C(F)(F)F)ccc21
InChIInChI=1S/C24H22F3N5O2/c1-31-23(18(13-30-31)15-6-3-2-4-7-15)32-14-29-21(33)17-12-16(9-10-20(17)32)34-22-19(24(25,26)27)8-5-11-28-22/h5,8-15H,2-4,6-7H2,1H3
InChIKeyWRRDZHRXJHFGLB-UHFFFAOYSA-N
XLogP5.37
TPSA74.83 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.47
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The IUPAC name of 1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one (CID 58439650) is 1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one.
What is the SMILES notation for 1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The canonical SMILES for 1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is Cn1ncc(C2CCCCC2)c1-n1cnc(=O)c2cc(Oc3ncccc3C(F)(F)F)ccc21.
What is the InChIKey of 1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
The InChIKey is WRRDZHRXJHFGLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F3N5O2/c1-31-23(18(13-30-31)15-6-3-2-4-7-15)32-14-29-21(33)17-12-16(9-10-20(17)32)34-22-19(24(25,26)27)8-5-11-28-22/h5,8-15H,2-4,6-7H2,1H3.
What are the key properties of 1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one?
1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one has a molecular weight of 469.47 g/mol, XLogP of 5.37, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyclohexyl-1-methylpyrazol-5-yl)-6-[[3-(trifluoromethyl)-2-pyridinyl]oxy]quinazolin-4-one is sourced from PubChem (CID 58439650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).