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

C100H108F4N24O16S4 — CID 157159137

IUPAC2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/4C25H27FN6O4S/c4*1-15-9-18(11-27-10-15)25-31-30-22(32(25)23-20(35-4)7-6-8-21(23)36-5)14-37(33,34)17(3)16(2)24-28-12-19(26)13-29-24/h4*6-13,16-17H,14H2,1-5H3/t2*16-,17+;2*16-,17-/m1010/s1
InChIKeyAMDXPMHKEBKWQH-BTDHKSAISA-N
MW2106.38 g/mol
LogP14.76
Rot. Bonds36

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

2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine (PubChem CID 157159137) has the molecular formula C100H108F4N24O16S4 and a molecular weight of 2106.38 g/mol. Its IUPAC name is 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
PubChem CID157159137
Molecular FormulaC100H108F4N24O16S4
Molecular Weight2106.38 g/mol
Exact Mass2104.72
IUPAC Name2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
SMILESCOc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1
InChIInChI=1S/4C25H27FN6O4S/c4*1-15-9-18(11-27-10-15)25-31-30-22(32(25)23-20(35-4)7-6-8-21(23)36-5)14-37(33,34)17(3)16(2)24-28-12-19(26)13-29-24/h4*6-13,16-17H,14H2,1-5H3/t2*16-,17+;2*16-,17-/m1010/s1
InChIKeyAMDXPMHKEBKWQH-BTDHKSAISA-N
XLogP14.76
TPSA487.92 Ų
H-Bond Donors
H-Bond Acceptors40
Rotatable Bonds36
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002106.38
LogP ≤ 514.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1040

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

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Related Compounds

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-[(3R,5S)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine
CID 147072954
2-[(3R,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine
CID 147072955
2-[(3S,5R)-3-[[4-(2,6-dimethoxyphenyl)-5-pyridin-3-yl-1,2,4-triazol-3-yl]methylsulfonyl]-5-propan-2-yloxypiperidin-1-yl]-5-fluoropyrimidine
CID 147072956
2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 147314285
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-fluoro-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 147314286
2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 147353728
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-[5-(trifluoromethyl)-3-pyridinyl]-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 147353729
2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 147752796
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 147752797
2-[(1R,2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]-1-ethoxypropyl]-5-fluoropyrimidine
CID 147934307
2-[(2R,3S)-3-[[4-[2,6-bis(difluoromethoxy)phenyl]-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-methylpyrimidine
CID 148107675

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine?
The IUPAC name of 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine (CID 157159137) is 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine?
The canonical SMILES for 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine is COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1.COc1cccc(OC)c1-n1c(CS(=O)(=O)[C@H](C)[C@H](C)c2ncc(F)cn2)nnc1-c1cncc(C)c1.
What is the InChIKey of 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine?
The InChIKey is AMDXPMHKEBKWQH-BTDHKSAISA-N. The full InChI is InChI=1S/4C25H27FN6O4S/c4*1-15-9-18(11-27-10-15)25-31-30-22(32(25)23-20(35-4)7-6-8-21(23)36-5)14-37(33,34)17(3)16(2)24-28-12-19(26)13-29-24/h4*6-13,16-17H,14H2,1-5H3/t2*16-,17+;2*16-,17-/m1010/s1.
What are the key properties of 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine?
2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine has a molecular weight of 2106.38 g/mol, XLogP of 14.76, 36 rotatable bonds, 0 hydrogen bond donors, and 40 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2S,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine;2-[(2R,3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine is sourced from PubChem (CID 157159137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).