4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

C21H24ClF3N6O3S — CID 146047411

IUPAC4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(NC2CC(Nc3ccc(Cl)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc1C(F)(F)F
InChIInChI=1S/C21H24ClF3N6O3S/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/h4-8,13,16-17,19,26,29-30H,9H2,1-3H3,(H,27,28)
InChIKeyBWMCDAHTSSDDKF-UHFFFAOYSA-N
MW532.98 g/mol
LogP2.60
Rot. Bonds5

About 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one

4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047411) has the molecular formula C21H24ClF3N6O3S and a molecular weight of 532.98 g/mol. Its IUPAC name is 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-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]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047411
Molecular FormulaC21H24ClF3N6O3S
Molecular Weight532.98 g/mol
Exact Mass532.13
IUPAC Name4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCc1ccc(NC2CC(Nc3ccc(Cl)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc1C(F)(F)F
InChIInChI=1S/C21H24ClF3N6O3S/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/h4-8,13,16-17,19,26,29-30H,9H2,1-3H3,(H,27,28)
InChIKeyBWMCDAHTSSDDKF-UHFFFAOYSA-N
XLogP2.60
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.98
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-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]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047411) is 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-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]-3a,4,5,6,7,7a-hexahydro-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]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is Cc1ccc(NC2CC(Nc3ccc(Cl)cc3S(C)(=O)=O)C3C(=O)N(C)NC3N2)nc1C(F)(F)F.
What is the InChIKey of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is BWMCDAHTSSDDKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClF3N6O3S/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/h4-8,13,16-17,19,26,29-30H,9H2,1-3H3,(H,27,28).
What are the key properties of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[5-methyl-6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one has a molecular weight of 532.98 g/mol, XLogP of 2.60, 5 rotatable bonds, 4 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]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is sourced from PubChem (CID 146047411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).