(4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one

C26H24F3N3O2 — CID 148725969

IUPAC(4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one
SMILESCc1ccccc1-c1nn(C)c2nc(OCC(=O)C[C@@H](C)c3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C26H24F3N3O2/c1-16-9-7-8-12-20(16)24-23-21(26(27,28)29)14-22(30-25(23)32(3)31-24)34-15-19(33)13-17(2)18-10-5-4-6-11-18/h4-12,14,17H,13,15H2,1-3H3/t17-/m1/s1
InChIKeyOAAASUSPKSXSCM-QGZVFWFLSA-N
MW467.49 g/mol
LogP6.10
Rot. Bonds7

About (4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one

(4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one (PubChem CID 148725969) has the molecular formula C26H24F3N3O2 and a molecular weight of 467.49 g/mol. Its IUPAC name is (4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one.

Molecular Properties

Compound Name(4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one
PubChem CID148725969
Molecular FormulaC26H24F3N3O2
Molecular Weight467.49 g/mol
Exact Mass467.18
IUPAC Name(4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one
SMILESCc1ccccc1-c1nn(C)c2nc(OCC(=O)C[C@@H](C)c3ccccc3)cc(C(F)(F)F)c12
InChIInChI=1S/C26H24F3N3O2/c1-16-9-7-8-12-20(16)24-23-21(26(27,28)29)14-22(30-25(23)32(3)31-24)34-15-19(33)13-17(2)18-10-5-4-6-11-18/h4-12,14,17H,13,15H2,1-3H3/t17-/m1/s1
InChIKeyOAAASUSPKSXSCM-QGZVFWFLSA-N
XLogP6.10
TPSA57.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500467.49
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one?
The IUPAC name of (4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one (CID 148725969) is (4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one.
What is the SMILES notation for (4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one?
The canonical SMILES for (4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one is Cc1ccccc1-c1nn(C)c2nc(OCC(=O)C[C@@H](C)c3ccccc3)cc(C(F)(F)F)c12.
What is the InChIKey of (4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one?
The InChIKey is OAAASUSPKSXSCM-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H24F3N3O2/c1-16-9-7-8-12-20(16)24-23-21(26(27,28)29)14-22(30-25(23)32(3)31-24)34-15-19(33)13-17(2)18-10-5-4-6-11-18/h4-12,14,17H,13,15H2,1-3H3/t17-/m1/s1.
What are the key properties of (4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one?
(4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one has a molecular weight of 467.49 g/mol, XLogP of 6.10, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-[1-methyl-3-(2-methylphenyl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-6-yl]oxy-4-phenylpentan-2-one is sourced from PubChem (CID 148725969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).