N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide

C15H14ClF2N5O3S — CID 134579183

IUPACN-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide
SMILESCN(c1cc(F)c(F)cc1Nc1cc(Cl)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O
InChIInChI=1S/C15H14ClF2N5O3S/c1-22-15(24)13-10(6-12(16)20-14(13)21-22)19-9-4-7(17)8(18)5-11(9)23(2)27(3,25)26/h4-6H,1-3H3,(H2,19,20,21)
InChIKeyOMWGBXHZJJRZIU-UHFFFAOYSA-N
MW417.83 g/mol
LogP2.33
Rot. Bonds4

About N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide

N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide (PubChem CID 134579183) has the molecular formula C15H14ClF2N5O3S and a molecular weight of 417.83 g/mol. Its IUPAC name is N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide
PubChem CID134579183
Molecular FormulaC15H14ClF2N5O3S
Molecular Weight417.83 g/mol
Exact Mass417.05
IUPAC NameN-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide
SMILESCN(c1cc(F)c(F)cc1Nc1cc(Cl)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O
InChIInChI=1S/C15H14ClF2N5O3S/c1-22-15(24)13-10(6-12(16)20-14(13)21-22)19-9-4-7(17)8(18)5-11(9)23(2)27(3,25)26/h4-6H,1-3H3,(H2,19,20,21)
InChIKeyOMWGBXHZJJRZIU-UHFFFAOYSA-N
XLogP2.33
TPSA100.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.83
LogP ≤ 52.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_65_B(7)', 'substructure': 'N/A'}, {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

cis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 134438591
6-chloro-4-(4-fluoro-2-methylsulfonylanilino)-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438614
N-[4-[4,5-difluoro-2-[methyl(methylsulfonyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134438949
N-[4-[2-(ethylsulfonylamino)-4,5-difluoroanilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134563083
cis-(1S,2S)-N-[4-[2-(ethylsulfonylamino)anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]-2-fluorocyclopropane-1-carboxamide
CID 134563091
6-Chloro-1-iodophosphanyl-2-methyl-4-[2-[methyl(methylsulfanyl)amino]-4-(trifluoromethyl)anilino]pyrazolo[3,4-b]pyridin-3-one
CID 142329772
N-[4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 142329781
6-chloro-4-[4,5-difluoro-2-[methyl(methylsulfanyl)amino]anilino]-2-methyl-1H-pyrazolo[3,4-b]pyridin-3-one
CID 142329956
cis-(1S,2S)-2-fluoro-N-[2-methyl-4-[2-[methyl(methylsulfinyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropane-1-carboxamide
CID 166647502
N-[2-[(2-chloro-6-methyl-5-oxo-7H-pyrrolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide
CID 160113525
N-[2-methyl-4-[2-[methyl(methylsulfonyl)amino]anilino]-3-oxo-1H-pyrazolo[3,4-b]pyridin-6-yl]cyclopropanecarboxamide
CID 134438490
6-chloro-2-methyl-4-(2-methylsulfonylanilino)-1H-pyrazolo[3,4-b]pyridin-3-one
CID 134438603

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide (CID 134579183) is N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide is CN(c1cc(F)c(F)cc1Nc1cc(Cl)nc2[nH]n(C)c(=O)c12)S(C)(=O)=O.
What is the InChIKey of N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide?
The InChIKey is OMWGBXHZJJRZIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClF2N5O3S/c1-22-15(24)13-10(6-12(16)20-14(13)21-22)19-9-4-7(17)8(18)5-11(9)23(2)27(3,25)26/h4-6H,1-3H3,(H2,19,20,21).
What are the key properties of N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide?
N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide has a molecular weight of 417.83 g/mol, XLogP of 2.33, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(6-chloro-2-methyl-3-oxo-1H-pyrazolo[3,4-b]pyridin-4-yl)amino]-4,5-difluorophenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 134579183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).