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

C21H18F2N6O4S — CID 155591818

IUPACN-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(OC)nc4)cc23)c1F
InChIInChI=1S/C21H18F2N6O4S/c1-3-6-34(31,32)29-18-15(22)5-4-13(16(18)23)19(30)17-14-7-11(8-24-20(14)28-27-17)12-9-25-21(33-2)26-10-12/h4-5,7-10,29H,3,6H2,1-2H3,(H,24,27,28)
InChIKeyJCKDUJFIKUSUCF-UHFFFAOYSA-N
MW488.48 g/mol
LogP3.08
Rot. Bonds8

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

N-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (PubChem CID 155591818) has the molecular formula C21H18F2N6O4S and a molecular weight of 488.48 g/mol. Its IUPAC name is N-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.

Molecular Properties

Compound NameN-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
PubChem CID155591818
Molecular FormulaC21H18F2N6O4S
Molecular Weight488.48 g/mol
Exact Mass488.11
IUPAC NameN-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide
SMILESCCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(OC)nc4)cc23)c1F
InChIInChI=1S/C21H18F2N6O4S/c1-3-6-34(31,32)29-18-15(22)5-4-13(16(18)23)19(30)17-14-7-11(8-24-20(14)28-27-17)12-9-25-21(33-2)26-10-12/h4-5,7-10,29H,3,6H2,1-2H3,(H,24,27,28)
InChIKeyJCKDUJFIKUSUCF-UHFFFAOYSA-N
XLogP3.08
TPSA139.82 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.48
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The IUPAC name of N-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide (CID 155591818) is N-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide.
What is the SMILES notation for N-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The canonical SMILES for N-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is CCCS(=O)(=O)Nc1c(F)ccc(C(=O)c2[nH]nc3ncc(-c4cnc(OC)nc4)cc23)c1F.
What is the InChIKey of N-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
The InChIKey is JCKDUJFIKUSUCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O4S/c1-3-6-34(31,32)29-18-15(22)5-4-13(16(18)23)19(30)17-14-7-11(8-24-20(14)28-27-17)12-9-25-21(33-2)26-10-12/h4-5,7-10,29H,3,6H2,1-2H3,(H,24,27,28).
What are the key properties of N-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide?
N-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide has a molecular weight of 488.48 g/mol, XLogP of 3.08, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2,6-difluoro-3-[5-(2-methoxypyrimidin-5-yl)-2H-pyrazolo[3,4-b]pyridine-3-carbonyl]phenyl]propane-1-sulfonamide is sourced from PubChem (CID 155591818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).