N-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide

C22H20F2N6O3S — CID 155591811

IUPACN-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C)nc4C)cc23)c1F
InChIInChI=1S/C22H20F2N6O3S/c1-4-7-34(32,33)30-20-17(23)6-5-14(18(20)24)21(31)19-15-8-13(9-26-22(15)29-28-19)16-10-25-12(3)27-11(16)2/h5-6,8-10,30H,4,7H2,1-3H3,(H,26,28,29)
InChIKeyGFYVNTWEOSLQIX-UHFFFAOYSA-N
MW486.50 g/mol
LogP3.69
Rot. Bonds7

About N-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide

N-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide (PubChem CID 155591811) has the molecular formula C22H20F2N6O3S and a molecular weight of 486.50 g/mol. Its IUPAC name is N-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
PubChem CID155591811
Molecular FormulaC22H20F2N6O3S
Molecular Weight486.50 g/mol
Exact Mass486.13
IUPAC NameN-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C)nc4C)cc23)c1F
InChIInChI=1S/C22H20F2N6O3S/c1-4-7-34(32,33)30-20-17(23)6-5-14(18(20)24)21(31)19-15-8-13(9-26-22(15)29-28-19)16-10-25-12(3)27-11(16)2/h5-6,8-10,30H,4,7H2,1-3H3,(H,26,28,29)
InChIKeyGFYVNTWEOSLQIX-UHFFFAOYSA-N
XLogP3.69
TPSA130.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.50
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?
The IUPAC name of N-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide (CID 155591811) is N-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?
The canonical SMILES for N-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(C)nc4C)cc23)c1F.
What is the InChIKey of N-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?
The InChIKey is GFYVNTWEOSLQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N6O3S/c1-4-7-34(32,33)30-20-17(23)6-5-14(18(20)24)21(31)19-15-8-13(9-26-22(15)29-28-19)16-10-25-12(3)27-11(16)2/h5-6,8-10,30H,4,7H2,1-3H3,(H,26,28,29).
What are the key properties of N-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide?
N-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide has a molecular weight of 486.50 g/mol, XLogP of 3.69, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-(2,4-dimethylpyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]-2,6-difluorophenyl]propane-1-sulfonamide is sourced from PubChem (CID 155591811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).