4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one

C21H18ClF3N6O3S — CID 134438584

IUPAC4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(Nc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)nc1C(F)(F)F
InChIInChI=1S/C21H18ClF3N6O3S/c1-10-4-7-15(28-18(10)21(23,24)25)27-16-9-13(17-19(29-16)30-31(2)20(17)32)26-12-6-5-11(22)8-14(12)35(3,33)34/h4-9H,1-3H3,(H3,26,27,28,29,30)
InChIKeyRPMHXYSPOBCUKS-UHFFFAOYSA-N
MW526.93 g/mol
LogP4.53
Rot. Bonds5

About 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one

4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 134438584) has the molecular formula C21H18ClF3N6O3S and a molecular weight of 526.93 g/mol. Its IUPAC name is 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.

Molecular Properties

Compound Name4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID134438584
Molecular FormulaC21H18ClF3N6O3S
Molecular Weight526.93 g/mol
Exact Mass526.08
IUPAC Name4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(Nc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)nc1C(F)(F)F
InChIInChI=1S/C21H18ClF3N6O3S/c1-10-4-7-15(28-18(10)21(23,24)25)27-16-9-13(17-19(29-16)30-31(2)20(17)32)26-12-6-5-11(22)8-14(12)35(3,33)34/h4-9H,1-3H3,(H3,26,27,28,29,30)
InChIKeyRPMHXYSPOBCUKS-UHFFFAOYSA-N
XLogP4.53
TPSA121.77 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.93
LogP ≤ 54.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The IUPAC name of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one (CID 134438584) is 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one.
What is the SMILES notation for 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The canonical SMILES for 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1ccc(Nc2cc(Nc3ccc(Cl)cc3S(C)(=O)=O)c3c(=O)n(C)[nH]c3n2)nc1C(F)(F)F.
What is the InChIKey of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is RPMHXYSPOBCUKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N6O3S/c1-10-4-7-15(28-18(10)21(23,24)25)27-16-9-13(17-19(29-16)30-31(2)20(17)32)26-12-6-5-11(22)8-14(12)35(3,33)34/h4-9H,1-3H3,(H3,26,27,28,29,30).
What are the key properties of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 526.93 g/mol, XLogP of 4.53, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 134438584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).