N-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C19H12F2N6O3S — CID 78318604

IUPACN-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccn3ncc(C#N)c3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H12F2N6O3S/c1-30-19-16(26-31(28,29)17-3-2-13(20)7-14(17)21)6-11(9-23-19)15-4-5-27-18(25-15)12(8-22)10-24-27/h2-7,9-10,26H,1H3
InChIKeyNNVARTVZJSQMQT-UHFFFAOYSA-N
MW442.41 g/mol
LogP2.75
Rot. Bonds5

About N-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide

N-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 78318604) has the molecular formula C19H12F2N6O3S and a molecular weight of 442.41 g/mol. Its IUPAC name is N-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID78318604
Molecular FormulaC19H12F2N6O3S
Molecular Weight442.41 g/mol
Exact Mass442.07
IUPAC NameN-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESCOc1ncc(-c2ccn3ncc(C#N)c3n2)cc1NS(=O)(=O)c1ccc(F)cc1F
InChIInChI=1S/C19H12F2N6O3S/c1-30-19-16(26-31(28,29)17-3-2-13(20)7-14(17)21)6-11(9-23-19)15-4-5-27-18(25-15)12(8-22)10-24-27/h2-7,9-10,26H,1H3
InChIKeyNNVARTVZJSQMQT-UHFFFAOYSA-N
XLogP2.75
TPSA122.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.41
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 78318604) is N-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is COc1ncc(-c2ccn3ncc(C#N)c3n2)cc1NS(=O)(=O)c1ccc(F)cc1F.
What is the InChIKey of N-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is NNVARTVZJSQMQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H12F2N6O3S/c1-30-19-16(26-31(28,29)17-3-2-13(20)7-14(17)21)6-11(9-23-19)15-4-5-27-18(25-15)12(8-22)10-24-27/h2-7,9-10,26H,1H3.
What are the key properties of N-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 442.41 g/mol, XLogP of 2.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(3-cyanopyrazolo[1,5-a]pyrimidin-5-yl)-2-methoxy-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 78318604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).