N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide

C23H23F2N7O4S — CID 140771221

IUPACN-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
SMILESCOc1cnc(C(C)C(C)S(=O)(=O)Nc2nnc(-c3cccc(OC)n3)n2-c2c(F)cccc2F)cn1
InChIInChI=1S/C23H23F2N7O4S/c1-13(18-11-27-20(36-4)12-26-18)14(2)37(33,34)31-23-30-29-22(17-9-6-10-19(28-17)35-3)32(23)21-15(24)7-5-8-16(21)25/h5-14H,1-4H3,(H,30,31)
InChIKeyQNOFNCVDFJPSJH-UHFFFAOYSA-N
MW531.55 g/mol
LogP3.35
Rot. Bonds9

About N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide

N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (PubChem CID 140771221) has the molecular formula C23H23F2N7O4S and a molecular weight of 531.55 g/mol. Its IUPAC name is N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound NameN-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
PubChem CID140771221
Molecular FormulaC23H23F2N7O4S
Molecular Weight531.55 g/mol
Exact Mass531.15
IUPAC NameN-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
SMILESCOc1cnc(C(C)C(C)S(=O)(=O)Nc2nnc(-c3cccc(OC)n3)n2-c2c(F)cccc2F)cn1
InChIInChI=1S/C23H23F2N7O4S/c1-13(18-11-27-20(36-4)12-26-18)14(2)37(33,34)31-23-30-29-22(17-9-6-10-19(28-17)35-3)32(23)21-15(24)7-5-8-16(21)25/h5-14H,1-4H3,(H,30,31)
InChIKeyQNOFNCVDFJPSJH-UHFFFAOYSA-N
XLogP3.35
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.55
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
CID 122701465
N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 134541972
(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-3-yl]-3-(5-methylpyrazin-2-yl)butane-2-sulfonamide
CID 134541971
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide;N-[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 122701866
3-(5-fluoropyrimidin-2-yl)-N-[4-(4-methoxy-2-oxo-1H-pyridin-3-yl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]butane-2-sulfonamide
CID 140772555
(2S,3R)-N-[4-(4,6-dimethoxypyrimidin-5-yl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide
CID 122702610
(2R,3R)-N-[4-(2,6-difluorophenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
CID 135369601
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 122702552
(1R,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-ethoxy-1-(5-methylpyrazin-2-yl)propane-2-sulfonamide
CID 122702460
(1S,2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide;(1R,2R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxy-1-(2-methylpyrimidin-5-yl)propane-2-sulfonamide
CID 146401633
4-(2,6-dimethoxyphenyl)-N-[3-(5-methoxypyrazin-2-yl)butan-2-ylsulfanyl]-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-amine
CID 145191355
(1R,2S)-1-(2,4-difluorophenyl)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-1-hydroxypropane-2-sulfonamide
CID 122701179

Frequently Asked Questions

What is the IUPAC name of N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The IUPAC name of N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide (CID 140771221) is N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The canonical SMILES for N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is COc1cnc(C(C)C(C)S(=O)(=O)Nc2nnc(-c3cccc(OC)n3)n2-c2c(F)cccc2F)cn1.
What is the InChIKey of N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
The InChIKey is QNOFNCVDFJPSJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2N7O4S/c1-13(18-11-27-20(36-4)12-26-18)14(2)37(33,34)31-23-30-29-22(17-9-6-10-19(28-17)35-3)32(23)21-15(24)7-5-8-16(21)25/h5-14H,1-4H3,(H,30,31).
What are the key properties of N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide?
N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide has a molecular weight of 531.55 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2,6-difluorophenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methoxypyrazin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 140771221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).