(4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

C23H18F2N6O — CID 136916726

IUPAC(4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3cc(F)ccc3F)n2)cc1
InChIInChI=1S/C23H18F2N6O/c1-12-3-5-14(6-4-12)19-11-26-29-23(27-19)31-22-21(13(2)30-31)17(10-20(32)28-22)16-9-15(24)7-8-18(16)25/h3-9,11,17H,10H2,1-2H3,(H,28,32)/t17-/m1/s1
InChIKeyJVVMSZINZCKKND-QGZVFWFLSA-N
MW432.43 g/mol
LogP4.09
Rot. Bonds3

About (4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one

(4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (PubChem CID 136916726) has the molecular formula C23H18F2N6O and a molecular weight of 432.43 g/mol. Its IUPAC name is (4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.

Molecular Properties

Compound Name(4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
PubChem CID136916726
Molecular FormulaC23H18F2N6O
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC Name(4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
SMILESCc1ccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3cc(F)ccc3F)n2)cc1
InChIInChI=1S/C23H18F2N6O/c1-12-3-5-14(6-4-12)19-11-26-29-23(27-19)31-22-21(13(2)30-31)17(10-20(32)28-22)16-9-15(24)7-8-18(16)25/h3-9,11,17H,10H2,1-2H3,(H,28,32)/t17-/m1/s1
InChIKeyJVVMSZINZCKKND-QGZVFWFLSA-N
XLogP4.09
TPSA85.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(4R)-4-(2,5-difluorophenyl)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916827
4-(2,5-difluorophenyl)-1-[5-(4-methoxyphenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135594574
(4R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-4-(2,4-difluorophenyl)-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136917016
(4S)-4-(2,5-dimethylphenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136917150
4-(2-fluorophenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135594766
4-(4-fluorophenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135594774
(4R)-3-methyl-4-(2-methylphenyl)-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916658
1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-4-phenyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135594732
(4R)-4-(4-bromophenyl)-1-[5-(4-fluorophenyl)-1,2,4-triazin-3-yl]-3-methyl-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136917209
1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-3-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 135594646
(4S)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]-3-methyl-4-(2-methylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916970
(4R)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-4-(4-methylsulfanylphenyl)-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one
CID 136916705

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The IUPAC name of (4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one (CID 136916726) is (4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one.
What is the SMILES notation for (4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The canonical SMILES for (4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is Cc1ccc(-c2cnnc(-n3nc(C)c4c3NC(=O)C[C@@H]4c3cc(F)ccc3F)n2)cc1.
What is the InChIKey of (4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
The InChIKey is JVVMSZINZCKKND-QGZVFWFLSA-N. The full InChI is InChI=1S/C23H18F2N6O/c1-12-3-5-14(6-4-12)19-11-26-29-23(27-19)31-22-21(13(2)30-31)17(10-20(32)28-22)16-9-15(24)7-8-18(16)25/h3-9,11,17H,10H2,1-2H3,(H,28,32)/t17-/m1/s1.
What are the key properties of (4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one?
(4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one has a molecular weight of 432.43 g/mol, XLogP of 4.09, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2,5-difluorophenyl)-3-methyl-1-[5-(4-methylphenyl)-1,2,4-triazin-3-yl]-5,7-dihydro-4H-pyrazolo[5,4-b]pyridin-6-one is sourced from PubChem (CID 136916726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).