4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide

C15H16F2N6O5S — CID 58382575

IUPAC4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide
SMILESCOc1cc(OC)n2nc(NS(=O)(=O)c3c(C(C)(F)F)ccnc3OC)nc2n1
InChIInChI=1S/C15H16F2N6O5S/c1-15(16,17)8-5-6-18-12(28-4)11(8)29(24,25)22-13-20-14-19-9(26-2)7-10(27-3)23(14)21-13/h5-7H,1-4H3,(H,21,22)
InChIKeyOEHRAGJIOORZCT-UHFFFAOYSA-N
MW430.39 g/mol
LogP1.46
Rot. Bonds7

About 4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide

4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide (PubChem CID 58382575) has the molecular formula C15H16F2N6O5S and a molecular weight of 430.39 g/mol. Its IUPAC name is 4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide.

Molecular Properties

Compound Name4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide
PubChem CID58382575
Molecular FormulaC15H16F2N6O5S
Molecular Weight430.39 g/mol
Exact Mass430.09
IUPAC Name4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide
SMILESCOc1cc(OC)n2nc(NS(=O)(=O)c3c(C(C)(F)F)ccnc3OC)nc2n1
InChIInChI=1S/C15H16F2N6O5S/c1-15(16,17)8-5-6-18-12(28-4)11(8)29(24,25)22-13-20-14-19-9(26-2)7-10(27-3)23(14)21-13/h5-7H,1-4H3,(H,21,22)
InChIKeyOEHRAGJIOORZCT-UHFFFAOYSA-N
XLogP1.46
TPSA129.83 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.39
LogP ≤ 51.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide?
The IUPAC name of 4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide (CID 58382575) is 4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide.
What is the SMILES notation for 4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide?
The canonical SMILES for 4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide is COc1cc(OC)n2nc(NS(=O)(=O)c3c(C(C)(F)F)ccnc3OC)nc2n1.
What is the InChIKey of 4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide?
The InChIKey is OEHRAGJIOORZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F2N6O5S/c1-15(16,17)8-5-6-18-12(28-4)11(8)29(24,25)22-13-20-14-19-9(26-2)7-10(27-3)23(14)21-13/h5-7H,1-4H3,(H,21,22).
What are the key properties of 4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide?
4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide has a molecular weight of 430.39 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,1-difluoroethyl)-N-(5,7-dimethoxy-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-2-methoxypyridine-3-sulfonamide is sourced from PubChem (CID 58382575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).