N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide

C21H23ClF3N5O4S — CID 134438629

About N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide

N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (PubChem CID 134438629) has the molecular formula C21H23ClF3N5O4S and a molecular weight of 533.96 g/mol. Its IUPAC name is N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
• PubChem CID: 134438629
• Molecular Formula: C21H23ClF3N5O4S
• Molecular Weight: 533.96 g/mol
• Exact Mass: 533.11
• IUPAC Name: N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide
• SMILES: CN(c1cc(C(F)(F)F)ccc1Nc1cc(Cl)nc2c1c(=O)n(C)n2C1CCCCO1)S(C)(=O)=O
• InChI: InChI=1S/C21H23ClF3N5O4S/c1-28-20(31)18-14(11-16(22)27-19(18)30(28)17-6-4-5-9-34-17)26-13-8-7-12(21(23,24)25)10-15(13)29(2)35(3,32)33/h7-8,10-11,17H,4-6,9H2,1-3H3,(H,26,27)
• InChIKey: MBBSSKLWERXHOL-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 98.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.96
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide (CID 134438629) is N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is CN(c1cc(C(F)(F)F)ccc1Nc1cc(Cl)nc2c1c(=O)n(C)n2C1CCCCO1)S(C)(=O)=O.

What is the InChIKey of N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?

The InChIKey is MBBSSKLWERXHOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF3N5O4S/c1-28-20(31)18-14(11-16(22)27-19(18)30(28)17-6-4-5-9-34-17)26-13-8-7-12(21(23,24)25)10-15(13)29(2)35(3,32)33/h7-8,10-11,17H,4-6,9H2,1-3H3,(H,26,27).

What are the key properties of N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide?

N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide has a molecular weight of 533.96 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-chloro-2-methyl-1-(oxan-2-yl)-3-oxopyrazolo[3,4-b]pyridin-4-yl]amino]-5-(trifluoromethyl)phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134438629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).