(2R,3S)-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 122701907

IUPAC(2R,3S)-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-/m1/s1
InChIKeyRELSLJYCYRJWFM-HZPDHXFCSA-N
MW499.55 g/mol
LogP3.95
Rot. Bonds7

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

(2R,3S)-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 122701907) has the molecular formula C23H23F2N7O2S and a molecular weight of 499.55 g/mol. Its IUPAC name is (2R,3S)-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(2R,3S)-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 CID122701907
Molecular FormulaC23H23F2N7O2S
Molecular Weight499.55 g/mol
Exact Mass499.16
IUPAC Name(2R,3S)-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-/m1/s1
InChIKeyRELSLJYCYRJWFM-HZPDHXFCSA-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

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

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Related Compounds

US11472791, Example 13
CID 155688685
US10450297, Example 314
CID 57584555
US10058550, Example 791.0
CID 122701751
US10058550, Example 788.0
CID 122702231
US11020395, Example 94.0
CID 134532186
US10450297, Example 91
CID 57584765
US10058550, Example 794.0
CID 122701422
US10058550, Example 783.0
CID 122701511
US10058550, Example 793.0
CID 122701681
US10058550, Example 677.0
CID 122701758
US10058550, Example 796.0
CID 122702078
US10058550, Example 785.0
CID 122702118

Frequently Asked Questions

What is the IUPAC name of (2R,3S)-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 (2R,3S)-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 122701907) is (2R,3S)-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 (2R,3S)-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 (2R,3S)-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 (2R,3S)-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-HZPDHXFCSA-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-/m1/s1.
What are the key properties of (2R,3S)-N-[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]-3-(5-methylpyrimidin-2-yl)butane-2-sulfonamide?
(2R,3S)-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 (2R,3S)-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 122701907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).