5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine

C46H48F2N10O8S2 — CID 159241618

IUPAC5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine
SMILESCC[C@@H](Cc1ncc(F)cn1)S(=O)(=O)Cc1nnc(-c2ccco2)n1-c1c(C)cccc1OC.CC[C@H](Cc1ncc(F)cn1)S(=O)(=O)Cc1nnc(-c2ccco2)n1-c1c(C)cccc1OC
InChIInChI=1S/2C23H24FN5O4S/c2*1-4-17(11-20-25-12-16(24)13-26-20)34(30,31)14-21-27-28-23(19-9-6-10-33-19)29(21)22-15(2)7-5-8-18(22)32-3/h2*5-10,12-13,17H,4,11,14H2,1-3H3/t2*17-/m10/s1
InChIKeyKUEBVVAYODRJEB-QAOGLABXSA-N
MW971.08 g/mol
LogP7.42
Rot. Bonds18

About 5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine

5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine (PubChem CID 159241618) has the molecular formula C46H48F2N10O8S2 and a molecular weight of 971.08 g/mol. Its IUPAC name is 5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine.

Molecular Properties

Compound Name5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine
PubChem CID159241618
Molecular FormulaC46H48F2N10O8S2
Molecular Weight971.08 g/mol
Exact Mass970.31
IUPAC Name5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine
SMILESCC[C@@H](Cc1ncc(F)cn1)S(=O)(=O)Cc1nnc(-c2ccco2)n1-c1c(C)cccc1OC.CC[C@H](Cc1ncc(F)cn1)S(=O)(=O)Cc1nnc(-c2ccco2)n1-c1c(C)cccc1OC
InChIInChI=1S/2C23H24FN5O4S/c2*1-4-17(11-20-25-12-16(24)13-26-20)34(30,31)14-21-27-28-23(19-9-6-10-33-19)29(21)22-15(2)7-5-8-18(22)32-3/h2*5-10,12-13,17H,4,11,14H2,1-3H3/t2*17-/m10/s1
InChIKeyKUEBVVAYODRJEB-QAOGLABXSA-N
XLogP7.42
TPSA226.00 Ų
H-Bond Donors
H-Bond Acceptors18
Rotatable Bonds18
Heavy Atoms68
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500971.08
LogP ≤ 57.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1018

Analyze 5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine with MolForge

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Related Compounds

2-[2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]ethyl]-5-fluoropyridine
CID 158012814
2-[4-(2,6-dimethoxyphenyl)-5-[[(2R)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-1,3-oxazole;2-[4-(2,6-dimethoxyphenyl)-5-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-1,2,4-triazol-3-yl]-1,3-oxazole
CID 157052890
(3S)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]-4-(5-methylpyrimidin-2-yl)butan-1-ol
CID 159080912
3-bromo-5-chloro-2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine;3-bromo-5-chloro-2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine
CID 157290107
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 158371522
4-(2,6-dimethoxyphenyl)-N-[1-(5-fluoropyrimidin-2-yl)propan-2-ylsulfanyl]-5-(furan-2-yl)-1,2,4-triazol-3-amine
CID 134552282
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(6-methoxy-2-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 157333897
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 158154513
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(4-methyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine;methane
CID 158748549
3-[2-(2-bromo-4-fluorophenyl)ethylsulfonylmethyl]-4-(2,6-dimethoxyphenyl)-5-(furan-2-yl)-1,2,4-triazole
CID 158034912
2-[(2R,3R)-3-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]butan-2-yl]-5-fluoropyrimidine
CID 159326921
1-(5-fluoropyrimidin-2-yl)-N-[5-(furan-2-yl)-4-(2-methoxyphenyl)-1,2,4-triazol-3-yl]propane-2-sulfonamide
CID 134543329

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine?
The IUPAC name of 5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine (CID 159241618) is 5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine.
What is the SMILES notation for 5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine?
The canonical SMILES for 5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine is CC[C@@H](Cc1ncc(F)cn1)S(=O)(=O)Cc1nnc(-c2ccco2)n1-c1c(C)cccc1OC.CC[C@H](Cc1ncc(F)cn1)S(=O)(=O)Cc1nnc(-c2ccco2)n1-c1c(C)cccc1OC.
What is the InChIKey of 5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine?
The InChIKey is KUEBVVAYODRJEB-QAOGLABXSA-N. The full InChI is InChI=1S/2C23H24FN5O4S/c2*1-4-17(11-20-25-12-16(24)13-26-20)34(30,31)14-21-27-28-23(19-9-6-10-33-19)29(21)22-15(2)7-5-8-18(22)32-3/h2*5-10,12-13,17H,4,11,14H2,1-3H3/t2*17-/m10/s1.
What are the key properties of 5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine?
5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine has a molecular weight of 971.08 g/mol, XLogP of 7.42, 18 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-2-[(2R)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(furan-2-yl)-4-(2-methoxy-6-methylphenyl)-1,2,4-triazol-3-yl]methylsulfonyl]butyl]pyrimidine is sourced from PubChem (CID 159241618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).