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

C17H25F2N5O2 — CID 136891090

IUPAC1-[(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
SMILESO=C(C[C@H]1CCCO1)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1
InChIInChI=1S/C17H25F2N5O2/c18-16(19)14-8-13(22-17-20-10-21-24(14)17)11-3-1-5-23(9-11)15(25)7-12-4-2-6-26-12/h10-14,16H,1-9H2,(H,20,21,22)/t11-,12+,13-,14+/m0/s1
InChIKeyYRTKBHNEXJIKMG-RFQIPJPRSA-N
MW369.42 g/mol
LogP2.08
Rot. Bonds4

About 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

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 (PubChem CID 136891090) has the molecular formula C17H25F2N5O2 and a molecular weight of 369.42 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID136891090
Molecular FormulaC17H25F2N5O2
Molecular Weight369.42 g/mol
Exact Mass369.20
IUPAC Name1-[(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
SMILESO=C(C[C@H]1CCCO1)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1
InChIInChI=1S/C17H25F2N5O2/c18-16(19)14-8-13(22-17-20-10-21-24(14)17)11-3-1-5-23(9-11)15(25)7-12-4-2-6-26-12/h10-14,16H,1-9H2,(H,20,21,22)/t11-,12+,13-,14+/m0/s1
InChIKeyYRTKBHNEXJIKMG-RFQIPJPRSA-N
XLogP2.08
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Related Compounds

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
1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2R)-oxan-2-yl]methoxy]ethanone
CID 136821170
[(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
[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
[(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
[(3S)-3-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-[4-(2-methoxyethoxy)phenyl]methanone
CID 136886441
[(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
1-[4-[(5S,7R)-7-(difluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethanone
CID 136673720
1-[(3R)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]-2-[[(2S)-oxan-2-yl]methoxy]ethanone
CID 136860620
(3S)-5,5-dimethyl-3-[2-oxo-2-[(3S)-3-[(5S,7R)-7-(trifluoromethyl)-4,5,6,7-tetrahydro-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]ethyl]oxolan-2-one
CID 136891673
1-(3-bromopiperidin-1-yl)-2-(oxolan-2-yl)ethanone
CID 80660576
1-[(3S)-3-[(5S,7R)-7-(difluoromethyl)-2-methyl-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-5-yl]piperidin-1-yl]butan-1-one
CID 136892205

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C[C@H]1CCCO1)N1CCC[C@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1.
What is the InChIKey of 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?
The InChIKey is YRTKBHNEXJIKMG-RFQIPJPRSA-N. The full InChI is InChI=1S/C17H25F2N5O2/c18-16(19)14-8-13(22-17-20-10-21-24(14)17)11-3-1-5-23(9-11)15(25)7-12-4-2-6-26-12/h10-14,16H,1-9H2,(H,20,21,22)/t11-,12+,13-,14+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 369.42 g/mol, XLogP of 2.08, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136891090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).