(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide

C24H26FN7O4S — CID 122702359

IUPAC(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCCc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H26FN7O4S/c1-5-17-8-6-9-18(28-17)23-29-30-24(32(23)22-19(35-3)10-7-11-20(22)36-4)31-37(33,34)15(2)12-21-26-13-16(25)14-27-21/h6-11,13-15H,5,12H2,1-4H3,(H,30,31)/t15-/m0/s1
InChIKeyUUEHVDUDKHZOGT-HNNXBMFYSA-N
MW527.58 g/mol
LogP3.21
Rot. Bonds10

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

(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (PubChem CID 122702359) has the molecular formula C24H26FN7O4S and a molecular weight of 527.58 g/mol. Its IUPAC name is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.

Molecular Properties

Compound Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
PubChem CID122702359
Molecular FormulaC24H26FN7O4S
Molecular Weight527.58 g/mol
Exact Mass527.18
IUPAC Name(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide
SMILESCCc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H26FN7O4S/c1-5-17-8-6-9-18(28-17)23-29-30-24(32(23)22-19(35-3)10-7-11-20(22)36-4)31-37(33,34)15(2)12-21-26-13-16(25)14-27-21/h6-11,13-15H,5,12H2,1-4H3,(H,30,31)/t15-/m0/s1
InChIKeyUUEHVDUDKHZOGT-HNNXBMFYSA-N
XLogP3.21
TPSA134.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.58
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The IUPAC name of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide (CID 122702359) is (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide.
What is the SMILES notation for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The canonical SMILES for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is CCc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
The InChIKey is UUEHVDUDKHZOGT-HNNXBMFYSA-N. The full InChI is InChI=1S/C24H26FN7O4S/c1-5-17-8-6-9-18(28-17)23-29-30-24(32(23)22-19(35-3)10-7-11-20(22)36-4)31-37(33,34)15(2)12-21-26-13-16(25)14-27-21/h6-11,13-15H,5,12H2,1-4H3,(H,30,31)/t15-/m0/s1.
What are the key properties of (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide?
(2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide has a molecular weight of 527.58 g/mol, XLogP of 3.21, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(2,6-dimethoxyphenyl)-5-(6-ethyl-2-pyridinyl)-1,2,4-triazol-3-yl]-1-(5-fluoropyrimidin-2-yl)propane-2-sulfonamide is sourced from PubChem (CID 122702359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).