(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

C23H23F2N7O2S — CID 122702171

IUPAC(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cncc(C)c3)n2-c2c(F)cccc2F)nc1
InChIInChI=1S/C23H23F2N7O2S/c1-13-8-17(12-26-9-13)22-29-30-23(32(22)20-18(24)6-5-7-19(20)25)31-35(33,34)16(4)15(3)21-27-10-14(2)11-28-21/h5-12,15-16H,1-4H3,(H,30,31)/t15-,16-/m0/s1
InChIKeyRELSLJYCYRJWFM-HOTGVXAUSA-N
MW499.55 g/mol
LogP3.95
Rot. Bonds7

About (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide

(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (PubChem CID 122702171) has the molecular formula C23H23F2N7O2S and a molecular weight of 499.55 g/mol. Its IUPAC name is (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-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-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
PubChem CID122702171
Molecular FormulaC23H23F2N7O2S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide
SMILESCc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cncc(C)c3)n2-c2c(F)cccc2F)nc1
InChIInChI=1S/C23H23F2N7O2S/c1-13-8-17(12-26-9-13)22-29-30-23(32(22)20-18(24)6-5-7-19(20)25)31-35(33,34)16(4)15(3)21-27-10-14(2)11-28-21/h5-12,15-16H,1-4H3,(H,30,31)/t15-,16-/m0/s1
InChIKeyRELSLJYCYRJWFM-HOTGVXAUSA-N
XLogP3.95
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.55
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-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-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide (CID 122702171) is (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-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-(5-methyl-3-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-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is Cc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Nc2nnc(-c3cncc(C)c3)n2-c2c(F)cccc2F)nc1.
What is the InChIKey of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
The InChIKey is RELSLJYCYRJWFM-HOTGVXAUSA-N. The full InChI is InChI=1S/C23H23F2N7O2S/c1-13-8-17(12-26-9-13)22-29-30-23(32(22)20-18(24)6-5-7-19(20)25)31-35(33,34)16(4)15(3)21-27-10-14(2)11-28-21/h5-12,15-16H,1-4H3,(H,30,31)/t15-,16-/m0/s1.
What are the key properties of (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
(2S,3R)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide has a molecular weight of 499.55 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide is sourced from PubChem (CID 122702171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).