N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

C21H20F3N7O3S — CID 134439001

IUPACN-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1Nc1cc(Nc2cc(F)c(C(F)F)cn2)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O
InChIInChI=1S/C21H20F3N7O3S/c1-30-21(32)18-14(26-13-6-4-5-7-15(13)31(2)35(3,33)34)9-17(28-20(18)29-30)27-16-8-12(22)11(10-25-16)19(23)24/h4-10,19H,1-3H3,(H3,25,26,27,28,29)
InChIKeyULYBJJSYPUCXTR-UHFFFAOYSA-N
MW507.50 g/mol
LogP3.62
Rot. Bonds7

About N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide

N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (PubChem CID 134439001) has the molecular formula C21H20F3N7O3S and a molecular weight of 507.50 g/mol. Its IUPAC name is N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
PubChem CID134439001
Molecular FormulaC21H20F3N7O3S
Molecular Weight507.50 g/mol
Exact Mass507.13
IUPAC NameN-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide
SMILESCN(c1ccccc1Nc1cc(Nc2cc(F)c(C(F)F)cn2)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O
InChIInChI=1S/C21H20F3N7O3S/c1-30-21(32)18-14(26-13-6-4-5-7-15(13)31(2)35(3,33)34)9-17(28-20(18)29-30)27-16-8-12(22)11(10-25-16)19(23)24/h4-10,19H,1-3H3,(H3,25,26,27,28,29)
InChIKeyULYBJJSYPUCXTR-UHFFFAOYSA-N
XLogP3.62
TPSA125.01 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.50
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide with MolForge

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

Launch Full Analysis

Related Compounds

US10766902, Example 84
CID 134184546
US10766902, Example 40
CID 134184595
US10766902, Example 66
CID 134184613
N-[6-[[2-(2,6-difluorophenyl)-5-oxo-6,7-dihydropyrrolo[3,4-b]pyridin-4-yl]amino]pyridin-3-yl]-1,1-difluoromethanesulfonamide
CID 118341328
US10766902, Example 75
CID 134184166
US10766902, Example 65
CID 134184534
US10766902, Example 73
CID 134184539
US10766902, Example 72
CID 134184614
US10766902, Example 41
CID 139389800
US11377438, Example 35
CID 146525856
N-(3,4-Difluorophenyl)-2-{3-oxo-2-phenyl-1H,2H,3H-pyrazolo[3,4-B]pyridin-1-YL}acetamide
CID 16025308
N-(2,4-difluorophenyl)-2-(3-oxo-2-phenylpyrazolo[3,4-b]pyridin-1-yl)acetamide
CID 20937808

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide (CID 134439001) is N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is CN(c1ccccc1Nc1cc(Nc2cc(F)c(C(F)F)cn2)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O.
What is the InChIKey of N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
The InChIKey is ULYBJJSYPUCXTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F3N7O3S/c1-30-21(32)18-14(26-13-6-4-5-7-15(13)31(2)35(3,33)34)9-17(28-20(18)29-30)27-16-8-12(22)11(10-25-16)19(23)24/h4-10,19H,1-3H3,(H3,25,26,27,28,29).
What are the key properties of N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide?
N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide has a molecular weight of 507.50 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[6-[[5-(difluoromethyl)-4-fluoro-2-pyridinyl]amino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl]amino]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134439001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).