(4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one

C28H28FN5O2 — CID 92717629

IUPAC(4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccccc1[C@@H]1CC(=O)N(Cc2ccc(F)cc2)c2c1c(C)nn2-c1nc(C)cc(C)n1
InChIInChI=1S/C28H28FN5O2/c1-5-36-24-9-7-6-8-22(24)23-15-25(35)33(16-20-10-12-21(29)13-11-20)27-26(23)19(4)32-34(27)28-30-17(2)14-18(3)31-28/h6-14,23H,5,15-16H2,1-4H3/t23-/m0/s1
InChIKeyVVUKGHIXIQALKX-QHCPKHFHSA-N
MW485.56 g/mol
LogP5.19
Rot. Bonds6

About (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one

(4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (PubChem CID 92717629) has the molecular formula C28H28FN5O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
PubChem CID92717629
Molecular FormulaC28H28FN5O2
Molecular Weight485.56 g/mol
Exact Mass485.22
IUPAC Name(4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
SMILESCCOc1ccccc1[C@@H]1CC(=O)N(Cc2ccc(F)cc2)c2c1c(C)nn2-c1nc(C)cc(C)n1
InChIInChI=1S/C28H28FN5O2/c1-5-36-24-9-7-6-8-22(24)23-15-25(35)33(16-20-10-12-21(29)13-11-20)27-26(23)19(4)32-34(27)28-30-17(2)14-18(3)31-28/h6-14,23H,5,15-16H2,1-4H3/t23-/m0/s1
InChIKeyVVUKGHIXIQALKX-QHCPKHFHSA-N
XLogP5.19
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.56
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-(3-chlorophenyl)-1-(4,6-dimethylpyrimidin-2-yl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92702186
(4R)-7-benzyl-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92717611
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4-phenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 23610392
(4S)-4-(2,5-dimethoxyphenyl)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-7-[(4-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92717618
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(4-ethoxyphenyl)-3-methyl-7-[(2-methylphenyl)methyl]-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92717624
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-fluorophenyl)-3,7-dimethyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 50745079
1-(4,6-dimethylpyrimidin-2-yl)-4-(2-methoxyphenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135584716
4-(2-ethoxyphenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135823759
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-(2-propan-2-yloxyphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135546811
2-(2-ethoxyphenyl)-3-[(4-fluorophenyl)methyl]-1,3-thiazolidin-4-one
CID 3834473
(4R)-1-(1,3-benzothiazol-2-yl)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909583
(4R)-4-[2-[(4-fluorophenyl)methoxy]phenyl]-3-methyl-1-(3-methyl-[1,2,4]triazolo[4,3-b]pyridazin-6-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136909677

Frequently Asked Questions

What is the IUPAC name of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one (CID 92717629) is (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is CCOc1ccccc1[C@@H]1CC(=O)N(Cc2ccc(F)cc2)c2c1c(C)nn2-c1nc(C)cc(C)n1.
What is the InChIKey of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
The InChIKey is VVUKGHIXIQALKX-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H28FN5O2/c1-5-36-24-9-7-6-8-22(24)23-15-25(35)33(16-20-10-12-21(29)13-11-20)27-26(23)19(4)32-34(27)28-30-17(2)14-18(3)31-28/h6-14,23H,5,15-16H2,1-4H3/t23-/m0/s1.
What are the key properties of (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one?
(4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one has a molecular weight of 485.56 g/mol, XLogP of 5.19, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-1-(4,6-dimethylpyrimidin-2-yl)-4-(2-ethoxyphenyl)-7-[(4-fluorophenyl)methyl]-3-methyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 92717629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).