2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine

C20H24FN5O3S — CID 159819348

IUPAC2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
SMILESCc1ccc(-c2nnc(CS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2C2CCCC2)o1
InChIInChI=1S/C20H24FN5O3S/c1-13-7-8-17(29-13)20-25-24-19(26(20)16-5-3-4-6-16)12-30(27,28)14(2)9-18-22-10-15(21)11-23-18/h7-8,10-11,14,16H,3-6,9,12H2,1-2H3/t14-/m0/s1
InChIKeyJSMLLOHXMKKUEQ-AWEZNQCLSA-N
MW433.51 g/mol
LogP3.44
Rot. Bonds7

About 2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine

2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (PubChem CID 159819348) has the molecular formula C20H24FN5O3S and a molecular weight of 433.51 g/mol. Its IUPAC name is 2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.

Molecular Properties

Compound Name2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
PubChem CID159819348
Molecular FormulaC20H24FN5O3S
Molecular Weight433.51 g/mol
Exact Mass433.16
IUPAC Name2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
SMILESCc1ccc(-c2nnc(CS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2C2CCCC2)o1
InChIInChI=1S/C20H24FN5O3S/c1-13-7-8-17(29-13)20-25-24-19(26(20)16-5-3-4-6-16)12-30(27,28)14(2)9-18-22-10-15(21)11-23-18/h7-8,10-11,14,16H,3-6,9,12H2,1-2H3/t14-/m0/s1
InChIKeyJSMLLOHXMKKUEQ-AWEZNQCLSA-N
XLogP3.44
TPSA103.77 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.51
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine with MolForge

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Related Compounds

5-fluoro-2-[(2R)-2-[[5-(5-methylfuran-2-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine;5-fluoro-2-[(2S)-2-[[5-(5-methylfuran-2-yl)-4-(oxan-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyrimidine
CID 158645713
5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(5-methylfuran-2-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 159881620
5-[3-[[(2S)-1-(5-fluoropyrimidin-2-yl)propan-2-yl]sulfonylmethyl]-5-(1-methylpyrazol-3-yl)-1,2,4-triazol-4-yl]-4,6-dimethoxypyrimidine
CID 162173921
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
2-[(2R)-2-[[4-(2,6-dimethoxyphenyl)-5-(1-methyltriazol-4-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 158371522
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
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-[(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
2-[2-[[4-(2,6-dimethoxyphenyl)-5-(2-methoxy-4-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 158154513
6-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]pyridine-3-carbonitrile
CID 161324380
(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
2-[(2S)-2-[[4-(2,6-dimethoxyphenyl)-5-(5-ethyl-3-pyridinyl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine
CID 160998770

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?
The IUPAC name of 2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine (CID 159819348) is 2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine.
What is the SMILES notation for 2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?
The canonical SMILES for 2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is Cc1ccc(-c2nnc(CS(=O)(=O)[C@@H](C)Cc3ncc(F)cn3)n2C2CCCC2)o1.
What is the InChIKey of 2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?
The InChIKey is JSMLLOHXMKKUEQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H24FN5O3S/c1-13-7-8-17(29-13)20-25-24-19(26(20)16-5-3-4-6-16)12-30(27,28)14(2)9-18-22-10-15(21)11-23-18/h7-8,10-11,14,16H,3-6,9,12H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine?
2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine has a molecular weight of 433.51 g/mol, XLogP of 3.44, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-[[4-cyclopentyl-5-(5-methylfuran-2-yl)-1,2,4-triazol-3-yl]methylsulfonyl]propyl]-5-fluoropyrimidine is sourced from PubChem (CID 159819348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).