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

C20H22ClF3N6O3S — CID 146047412

IUPAC4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCN1NC2NC(Nc3cccc(C(F)(F)F)n3)CC(Nc3ccc(Cl)cc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C20H22ClF3N6O3S/c1-30-19(31)17-12(25-11-7-6-10(21)8-13(11)34(2,32)33)9-16(28-18(17)29-30)27-15-5-3-4-14(26-15)20(22,23)24/h3-8,12,16-18,25,28-29H,9H2,1-2H3,(H,26,27)
InChIKeyWBWAWKLAQKMECJ-UHFFFAOYSA-N
MW518.95 g/mol
LogP2.29
Rot. Bonds5

About 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (PubChem CID 146047412) has the molecular formula C20H22ClF3N6O3S and a molecular weight of 518.95 g/mol. Its IUPAC name is 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
PubChem CID146047412
Molecular FormulaC20H22ClF3N6O3S
Molecular Weight518.95 g/mol
Exact Mass518.11
IUPAC Name4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one
SMILESCN1NC2NC(Nc3cccc(C(F)(F)F)n3)CC(Nc3ccc(Cl)cc3S(C)(=O)=O)C2C1=O
InChIInChI=1S/C20H22ClF3N6O3S/c1-30-19(31)17-12(25-11-7-6-10(21)8-13(11)34(2,32)33)9-16(28-18(17)29-30)27-15-5-3-4-14(26-15)20(22,23)24/h3-8,12,16-18,25,28-29H,9H2,1-2H3,(H,26,27)
InChIKeyWBWAWKLAQKMECJ-UHFFFAOYSA-N
XLogP2.29
TPSA115.46 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.95
LogP ≤ 52.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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

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Related Compounds

CID 146047353
CID 146047353
CID 146047359
CID 146047359
CID 146047411
CID 146047411
CID 146047418
CID 146047418
CID 146047354
CID 146047354
CID 146047357
CID 146047357
CID 146047358
CID 146047358
CID 146047384
CID 146047384
CID 146047388
CID 146047388
CID 146047400
CID 146047400
CID 146047406
CID 146047406
CID 146047408
CID 146047408

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one (CID 146047412) is 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[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-[[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-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one is CN1NC2NC(Nc3cccc(C(F)(F)F)n3)CC(Nc3ccc(Cl)cc3S(C)(=O)=O)C2C1=O.
What is the InChIKey of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[6-(trifluoromethyl)-2-pyridinyl]amino]-3a,4,5,6,7,7a-hexahydro-1H-pyrazolo[3,4-b]pyridin-3-one?
The InChIKey is WBWAWKLAQKMECJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N6O3S/c1-30-19(31)17-12(25-11-7-6-10(21)8-13(11)34(2,32)33)9-16(28-18(17)29-30)27-15-5-3-4-14(26-15)20(22,23)24/h3-8,12,16-18,25,28-29H,9H2,1-2H3,(H,26,27).
What are the key properties of 4-(4-chloro-2-methylsulfonylanilino)-2-methyl-6-[[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-[[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 518.95 g/mol, XLogP of 2.29, 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-[[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 146047412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).