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

C24H27FN8O4S — CID 122701644

IUPAC(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
SMILESCNc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H27FN8O4S/c1-14(22-27-12-16(25)13-28-22)15(2)38(34,35)32-24-31-30-23(17-8-6-11-20(26-3)29-17)33(24)21-18(36-4)9-7-10-19(21)37-5/h6-15H,1-5H3,(H,26,29)(H,31,32)/t14-,15-/m0/s1
InChIKeyVUDREPBWFHBSRA-GJZGRUSLSA-N
MW542.60 g/mol
LogP3.25
Rot. Bonds10

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

(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 122701644) has the molecular formula C24H27FN8O4S and a molecular weight of 542.60 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-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-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
PubChem CID122701644
Molecular FormulaC24H27FN8O4S
Molecular Weight542.60 g/mol
Exact Mass542.19
IUPAC Name(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide
SMILESCNc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1
InChIInChI=1S/C24H27FN8O4S/c1-14(22-27-12-16(25)13-28-22)15(2)38(34,35)32-24-31-30-23(17-8-6-11-20(26-3)29-17)33(24)21-18(36-4)9-7-10-19(21)37-5/h6-15H,1-5H3,(H,26,29)(H,31,32)/t14-,15-/m0/s1
InChIKeyVUDREPBWFHBSRA-GJZGRUSLSA-N
XLogP3.25
TPSA146.04 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.60
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-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-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide (CID 122701644) is (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-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-(methylamino)-2-pyridinyl]-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-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is CNc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(F)cn3)n2-c2c(OC)cccc2OC)n1.
What is the InChIKey of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is VUDREPBWFHBSRA-GJZGRUSLSA-N. The full InChI is InChI=1S/C24H27FN8O4S/c1-14(22-27-12-16(25)13-28-22)15(2)38(34,35)32-24-31-30-23(17-8-6-11-20(26-3)29-17)33(24)21-18(36-4)9-7-10-19(21)37-5/h6-15H,1-5H3,(H,26,29)(H,31,32)/t14-,15-/m0/s1.
What are the key properties of (2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[4-(2,6-dimethoxyphenyl)-5-[6-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 542.60 g/mol, XLogP of 3.25, 10 rotatable bonds, 2 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-(methylamino)-2-pyridinyl]-1,2,4-triazol-3-yl]-3-(5-fluoropyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 122701644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).