N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide

C24H26FN7O5S — CID 140771240

IUPACN-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(F)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C24H26FN7O5S/c1-14-9-16(11-26-10-14)23-29-30-24(32(23)20-18(35-3)7-6-8-19(20)36-4)31-38(33,34)15(2)21(37-5)22-27-12-17(25)13-28-22/h6-13,15,21H,1-5H3,(H,30,31)
InChIKeyXOBSOVMVBNDFRR-UHFFFAOYSA-N
MW543.58 g/mol
LogP3.10
Rot. Bonds10

About N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide

N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (PubChem CID 140771240) has the molecular formula C24H26FN7O5S and a molecular weight of 543.58 g/mol. Its IUPAC name is N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
PubChem CID140771240
Molecular FormulaC24H26FN7O5S
Molecular Weight543.58 g/mol
Exact Mass543.17
IUPAC NameN-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(F)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/C24H26FN7O5S/c1-14-9-16(11-26-10-14)23-29-30-24(32(23)20-18(35-3)7-6-8-19(20)36-4)31-38(33,34)15(2)21(37-5)22-27-12-17(25)13-28-22/h6-13,15,21H,1-5H3,(H,30,31)
InChIKeyXOBSOVMVBNDFRR-UHFFFAOYSA-N
XLogP3.10
TPSA143.24 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.58
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide with MolForge

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Related Compounds

(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 122701175
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methoxypyrimidin-2-yl)propane-2-sulfonamide
CID 122701701
(1S,2S)-1-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxypropane-2-sulfonamide
CID 122702386
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 138719382
(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122701949
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-methoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 140771267
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(2-hydroxyethoxy)-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122701315
4-(2,6-dimethoxyphenyl)-N-[[(1S)-1-(5-fluoropyrimidin-2-yl)ethyl]sulfamoyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-amine
CID 122701204
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
CID 122701403
(2R,3S)-3-(5-chloropyrimidin-2-yl)-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 122701400
(1S,2R)-1-[(2S)-2,3-dihydroxypropoxy]-N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-methylpyrimidin-2-yl)propane-2-sulfonamide
CID 122702289
N-[4-(2,6-dimethoxyphenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide
CID 134541489

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
The IUPAC name of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide (CID 140771240) is N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide.
What is the SMILES notation for N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
The canonical SMILES for N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)C(C)C(OC)c2ncc(F)cn2)nnc1-c1cncc(C)c1.
What is the InChIKey of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
The InChIKey is XOBSOVMVBNDFRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26FN7O5S/c1-14-9-16(11-26-10-14)23-29-30-24(32(23)20-18(35-3)7-6-8-19(20)36-4)31-38(33,34)15(2)21(37-5)22-27-12-17(25)13-28-22/h6-13,15,21H,1-5H3,(H,30,31).
What are the key properties of N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide?
N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide has a molecular weight of 543.58 g/mol, XLogP of 3.10, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)-1-methoxypropane-2-sulfonamide is sourced from PubChem (CID 140771240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).