(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

C26H23ClFN5O — CID 92702186

IUPAC(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
SMILESCc1cc(C)nc(-n2nc(C)c3c2N(Cc2ccc(F)cc2)C(=O)C[C@@H]3c2cccc(Cl)c2)n1
InChIInChI=1S/C26H23ClFN5O/c1-15-11-16(2)30-26(29-15)33-25-24(17(3)31-33)22(19-5-4-6-20(27)12-19)13-23(34)32(25)14-18-7-9-21(28)10-8-18/h4-12,22H,13-14H2,1-3H3/t22-/m1/s1
InChIKeyMZKQTSKWUFNDTD-JOCHJYFZSA-N
MW475.96 g/mol
LogP5.45
Rot. Bonds4

About (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

(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 (PubChem CID 92702186) has the molecular formula C26H23ClFN5O and a molecular weight of 475.96 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID92702186
Molecular FormulaC26H23ClFN5O
Molecular Weight475.96 g/mol
Exact Mass475.16
IUPAC Name(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
SMILESCc1cc(C)nc(-n2nc(C)c3c2N(Cc2ccc(F)cc2)C(=O)C[C@@H]3c2cccc(Cl)c2)n1
InChIInChI=1S/C26H23ClFN5O/c1-15-11-16(2)30-26(29-15)33-25-24(17(3)31-33)22(19-5-4-6-20(27)12-19)13-23(34)32(25)14-18-7-9-21(28)10-8-18/h4-12,22H,13-14H2,1-3H3/t22-/m1/s1
InChIKeyMZKQTSKWUFNDTD-JOCHJYFZSA-N
XLogP5.45
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.96
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

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
(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
1-(4,6-dimethylpyrimidin-2-yl)-4-(4-fluorophenyl)-3,7-dimethyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 50745079
(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)-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
(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
(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3,7-dimethyl-4-(4-methylphenyl)-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 92720883
(3R)-1-benzyl-3-(3-chlorophenyl)pyrrolidine-2,5-dione
CID 53474672
(4S)-7-ethyl-3-methyl-1,4-diphenyl-4,5-dihydropyrazolo[5,4-b]pyridin-6-one
CID 177014897
(4S)-4-(3-chlorophenyl)-3-methyl-1-(5-phenyl-1,2,4-triazin-3-yl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916950
1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135889034
1-(1,3-benzoxazol-2-yl)-4-(3-chlorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135964911

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)nc(-n2nc(C)c3c2N(Cc2ccc(F)cc2)C(=O)C[C@@H]3c2cccc(Cl)c2)n1.
What is the InChIKey of (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?
The InChIKey is MZKQTSKWUFNDTD-JOCHJYFZSA-N. The full InChI is InChI=1S/C26H23ClFN5O/c1-15-11-16(2)30-26(29-15)33-25-24(17(3)31-33)22(19-5-4-6-20(27)12-19)13-23(34)32(25)14-18-7-9-21(28)10-8-18/h4-12,22H,13-14H2,1-3H3/t22-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 475.96 g/mol, XLogP of 5.45, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 92702186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).