(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide

C23H25FN8O4S — CID 134542527

IUPAC(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)n1
InChIInChI=1S/C23H25FN8O4S/c1-13-9-25-12-17(28-13)22-29-30-23(32(22)20-18(35-4)7-6-8-19(20)36-5)31-37(33,34)15(3)14(2)21-26-10-16(24)11-27-21/h6-12,14-15H,1-5H3,(H,30,31)/t14-,15-/m0/s1
InChIKeyNZNDWEJMSQSNSS-GJZGRUSLSA-N
MW528.57 g/mol
LogP2.91
Rot. Bonds9

About (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 134542527) has the molecular formula C23H25FN8O4S and a molecular weight of 528.57 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide.

Molecular Properties

Compound Name(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
PubChem CID134542527
Molecular FormulaC23H25FN8O4S
Molecular Weight528.57 g/mol
Exact Mass528.17
IUPAC Name(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
SMILESCOc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)n1
InChIInChI=1S/C23H25FN8O4S/c1-13-9-25-12-17(28-13)22-29-30-23(32(22)20-18(35-4)7-6-8-19(20)36-5)31-37(33,34)15(3)14(2)21-26-10-16(24)11-27-21/h6-12,14-15H,1-5H3,(H,30,31)/t14-,15-/m0/s1
InChIKeyNZNDWEJMSQSNSS-GJZGRUSLSA-N
XLogP2.91
TPSA146.90 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.57
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
The IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (CID 134542527) is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide.
What is the SMILES notation for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
The canonical SMILES for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is COc1cccc(OC)c1-n1c(NS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)n1.
What is the InChIKey of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is NZNDWEJMSQSNSS-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H25FN8O4S/c1-13-9-25-12-17(28-13)22-29-30-23(32(22)20-18(35-4)7-6-8-19(20)36-5)31-37(33,34)15(3)14(2)21-26-10-16(24)11-27-21/h6-12,14-15H,1-5H3,(H,30,31)/t14-,15-/m0/s1.
What are the key properties of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 528.57 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-(6-methylpyrazin-2-yl)-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 134542527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).