2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine

C24H24F2N6O3S — CID 158558045

IUPAC2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine
SMILESCOc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cncc(C)c3)n2-c2c(F)cccc2F)nc1
InChIInChI=1S/C24H24F2N6O3S/c1-14-8-17(10-27-9-14)24-31-30-21(32(24)22-19(25)6-5-7-20(22)26)13-36(33,34)16(3)15(2)23-28-11-18(35-4)12-29-23/h5-12,15-16H,13H2,1-4H3/t15-,16-/m0/s1
InChIKeyHQNLZCCWPXKEOQ-HOTGVXAUSA-N
MW514.56 g/mol
LogP3.82
Rot. Bonds8

About 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine

2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine (PubChem CID 158558045) has the molecular formula C24H24F2N6O3S and a molecular weight of 514.56 g/mol. Its IUPAC name is 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine.

Molecular Properties

Compound Name2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine
PubChem CID158558045
Molecular FormulaC24H24F2N6O3S
Molecular Weight514.56 g/mol
Exact Mass514.16
IUPAC Name2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine
SMILESCOc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cncc(C)c3)n2-c2c(F)cccc2F)nc1
InChIInChI=1S/C24H24F2N6O3S/c1-14-8-17(10-27-9-14)24-31-30-21(32(24)22-19(25)6-5-7-20(22)26)13-36(33,34)16(3)15(2)23-28-11-18(35-4)12-29-23/h5-12,15-16H,13H2,1-4H3/t15-,16-/m0/s1
InChIKeyHQNLZCCWPXKEOQ-HOTGVXAUSA-N
XLogP3.82
TPSA112.75 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.56
LogP ≤ 53.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine with MolForge

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Related Compounds

5-[3-[[(2R,3S)-3-(5-fluoropyrimidin-2-yl)butan-2-yl]sulfonylmethyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 161491299
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 153064701
2-[(1S,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-propan-2-yloxypropyl]-5-methoxypyrimidine
CID 157266495
2-[(1R)-1-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-methylpyrimidine
CID 159354939
2-[(1S,2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-methylpyrimidine;2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-methylpyrimidine
CID 158584052
2-[(1R,2S)-2-[[4-[2-(difluoromethoxy)-6-methoxyphenyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrimidine
CID 146818893
2-[(1S,2S)-1-ethoxy-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-methylpyrimidine
CID 149466450
2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 152822057
(2R)-1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-ol
CID 160688952
(1S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol;(1R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)ethanol
CID 162179136
1-[(1S,2R)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-one;1-[(1R,2S)-2-[[4-(2-methoxy-6-methylphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-(5-methylpyrimidin-2-yl)propoxy]propan-2-one
CID 158236718
2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-methoxypropyl]-5-methylpyrazine
CID 158499110

Frequently Asked Questions

What is the IUPAC name of 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine?
The IUPAC name of 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine (CID 158558045) is 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine.
What is the SMILES notation for 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine?
The canonical SMILES for 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine is COc1cnc([C@@H](C)[C@H](C)S(=O)(=O)Cc2nnc(-c3cncc(C)c3)n2-c2c(F)cccc2F)nc1.
What is the InChIKey of 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine?
The InChIKey is HQNLZCCWPXKEOQ-HOTGVXAUSA-N. The full InChI is InChI=1S/C24H24F2N6O3S/c1-14-8-17(10-27-9-14)24-31-30-21(32(24)22-19(25)6-5-7-20(22)26)13-36(33,34)16(3)15(2)23-28-11-18(35-4)12-29-23/h5-12,15-16H,13H2,1-4H3/t15-,16-/m0/s1.
What are the key properties of 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine?
2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine has a molecular weight of 514.56 g/mol, XLogP of 3.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R,3S)-3-[[4-(2,6-difluorophenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methoxypyrimidine is sourced from PubChem (CID 158558045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).