7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one

C22H20F4N4O2 — CID 89454302

IUPAC7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one
SMILESO=c1c2c(c3ccc(-c4cccnc4F)cc3n1CC(F)(F)F)NN(C1CCCCO1)C2
InChIInChI=1S/C22H20F4N4O2/c23-20-14(4-3-8-27-20)13-6-7-15-17(10-13)29(12-22(24,25)26)21(31)16-11-30(28-19(15)16)18-5-1-2-9-32-18/h3-4,6-8,10,18,28H,1-2,5,9,11-12H2
InChIKeyICYNOQXHGKDTDW-UHFFFAOYSA-N
MW448.42 g/mol
LogP4.43
Rot. Bonds3

About 7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one

7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one (PubChem CID 89454302) has the molecular formula C22H20F4N4O2 and a molecular weight of 448.42 g/mol. Its IUPAC name is 7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one.

Molecular Properties

Compound Name7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one
PubChem CID89454302
Molecular FormulaC22H20F4N4O2
Molecular Weight448.42 g/mol
Exact Mass448.15
IUPAC Name7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one
SMILESO=c1c2c(c3ccc(-c4cccnc4F)cc3n1CC(F)(F)F)NN(C1CCCCO1)C2
InChIInChI=1S/C22H20F4N4O2/c23-20-14(4-3-8-27-20)13-6-7-15-17(10-13)29(12-22(24,25)26)21(31)16-11-30(28-19(15)16)18-5-1-2-9-32-18/h3-4,6-8,10,18,28H,1-2,5,9,11-12H2
InChIKeyICYNOQXHGKDTDW-UHFFFAOYSA-N
XLogP4.43
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.42
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one?
The IUPAC name of 7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one (CID 89454302) is 7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one.
What is the SMILES notation for 7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one?
The canonical SMILES for 7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one is O=c1c2c(c3ccc(-c4cccnc4F)cc3n1CC(F)(F)F)NN(C1CCCCO1)C2.
What is the InChIKey of 7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one?
The InChIKey is ICYNOQXHGKDTDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F4N4O2/c23-20-14(4-3-8-27-20)13-6-7-15-17(10-13)29(12-22(24,25)26)21(31)16-11-30(28-19(15)16)18-5-1-2-9-32-18/h3-4,6-8,10,18,28H,1-2,5,9,11-12H2.
What are the key properties of 7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one?
7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one has a molecular weight of 448.42 g/mol, XLogP of 4.43, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-fluoro-3-pyridinyl)-2-(oxan-2-yl)-5-(2,2,2-trifluoroethyl)-1,3-dihydropyrazolo[4,3-c]quinolin-4-one is sourced from PubChem (CID 89454302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).