(2S,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

C23H24F2N8O2S — CID 122701751

IUPAC(2S,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
SMILESCNc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(F)cccc2F)n1
InChIInChI=1S/C23H24F2N8O2S/c1-13-11-27-21(28-12-13)14(2)15(3)36(34,35)32-23-31-30-22(18-9-6-10-19(26-4)29-18)33(23)20-16(24)7-5-8-17(20)25/h5-12,14-15H,1-4H3,(H,26,29)(H,31,32)/t14-,15-/m0/s1
InChIKeyGDGAMIYHNOKAJF-GJZGRUSLSA-N
MW514.56 g/mol
LogP3.68
Rot. Bonds8

About (2S,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

(2S,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 (PubChem CID 122701751) has the molecular formula C23H24F2N8O2S and a molecular weight of 514.56 g/mol. Its IUPAC name is (2S,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.

Molecular Properties

Compound Name(2S,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
PubChem CID122701751
Molecular FormulaC23H24F2N8O2S
Molecular Weight514.56 g/mol
Exact Mass514.17
IUPAC Name(2S,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
SMILESCNc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(F)cccc2F)n1
InChIInChI=1S/C23H24F2N8O2S/c1-13-11-27-21(28-12-13)14(2)15(3)36(34,35)32-23-31-30-22(18-9-6-10-19(26-4)29-18)33(23)20-16(24)7-5-8-17(20)25/h5-12,14-15H,1-4H3,(H,26,29)(H,31,32)/t14-,15-/m0/s1
InChIKeyGDGAMIYHNOKAJF-GJZGRUSLSA-N
XLogP3.68
TPSA127.58 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze (2S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,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?
The IUPAC name of (2S,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 122701751) is (2S,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.
What is the SMILES notation for (2S,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?
The canonical SMILES for (2S,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 is CNc1cccc(-c2nnc(NS(=O)(=O)[C@@H](C)[C@H](C)c3ncc(C)cn3)n2-c2c(F)cccc2F)n1.
What is the InChIKey of (2S,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?
The InChIKey is GDGAMIYHNOKAJF-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H24F2N8O2S/c1-13-11-27-21(28-12-13)14(2)15(3)36(34,35)32-23-31-30-22(18-9-6-10-19(26-4)29-18)33(23)20-16(24)7-5-8-17(20)25/h5-12,14-15H,1-4H3,(H,26,29)(H,31,32)/t14-,15-/m0/s1.
What are the key properties of (2S,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?
(2S,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 has a molecular weight of 514.56 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,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 is sourced from PubChem (CID 122701751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).