[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone

C16H23F2N5O2 — CID 136761023

IUPAC[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCCC([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1
InChIInChI=1S/C16H23F2N5O2/c17-14(18)13-6-12(21-16-19-9-20-23(13)16)10-2-1-4-22(7-10)15(24)11-3-5-25-8-11/h9-14H,1-8H2,(H,19,20,21)/t10?,11?,12-,13+/m0/s1
InChIKeyXJACGCFESIDEPK-IFWUJCSASA-N
MW355.39 g/mol
LogP1.54
Rot. Bonds3

About [3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone

[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone (PubChem CID 136761023) has the molecular formula C16H23F2N5O2 and a molecular weight of 355.39 g/mol. Its IUPAC name is [3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone.

Molecular Properties

Compound Name[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone
PubChem CID136761023
Molecular FormulaC16H23F2N5O2
Molecular Weight355.39 g/mol
Exact Mass355.18
IUPAC Name[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone
SMILESO=C(C1CCOC1)N1CCCC([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1
InChIInChI=1S/C16H23F2N5O2/c17-14(18)13-6-12(21-16-19-9-20-23(13)16)10-2-1-4-22(7-10)15(24)11-3-5-25-8-11/h9-14H,1-8H2,(H,19,20,21)/t10?,11?,12-,13+/m0/s1
InChIKeyXJACGCFESIDEPK-IFWUJCSASA-N
XLogP1.54
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.39
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone with MolForge

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Related Compounds

[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(3S)-oxolan-3-yl]methanone
CID 136891076
cyclopropyl-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136891058
cyclopropyl-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136891057
cyclohexyl-[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136761004
[(1R,6R)-7-bicyclo[4.1.0]heptanyl]-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 137168459
[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136815429
1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[(2R)-oxolan-2-yl]ethanone
CID 136891090
[(3R)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1R,2R,4S)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
CID 137090549
[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[(1S,2S,4R)-spiro[bicyclo[2.2.1]hept-5-ene-7,1'-cyclopropane]-2-yl]methanone
CID 136815428
[(3R)-oxolan-3-yl]-[4-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]methanone
CID 136673672
1-[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2-fluorophenyl)ethanone
CID 136761015
1-[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-methyl-3-thiophen-2-ylpropan-1-one
CID 136761045

Frequently Asked Questions

What is the IUPAC name of [3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone?
The IUPAC name of [3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone (CID 136761023) is [3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone.
What is the SMILES notation for [3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone?
The canonical SMILES for [3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone is O=C(C1CCOC1)N1CCCC([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1.
What is the InChIKey of [3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone?
The InChIKey is XJACGCFESIDEPK-IFWUJCSASA-N. The full InChI is InChI=1S/C16H23F2N5O2/c17-14(18)13-6-12(21-16-19-9-20-23(13)16)10-2-1-4-22(7-10)15(24)11-3-5-25-8-11/h9-14H,1-8H2,(H,19,20,21)/t10?,11?,12-,13+/m0/s1.
What are the key properties of [3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone?
[3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone has a molecular weight of 355.39 g/mol, XLogP of 1.54, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-(oxolan-3-yl)methanone is sourced from PubChem (CID 136761023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).