[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

C16H18F3N7O — CID 96557716

IUPAC[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C([C@H]1CCCN(c2ncccn2)C1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H18F3N7O/c17-16(18,19)14-23-22-12-10-24(7-8-26(12)14)13(27)11-3-1-6-25(9-11)15-20-4-2-5-21-15/h2,4-5,11H,1,3,6-10H2/t11-/m0/s1
InChIKeyMFDNHRZZJSOKIC-NSHDSACASA-N
MW381.36 g/mol
LogP1.35
Rot. Bonds2

About [(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone

[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (PubChem CID 96557716) has the molecular formula C16H18F3N7O and a molecular weight of 381.36 g/mol. Its IUPAC name is [(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.

Molecular Properties

Compound Name[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
PubChem CID96557716
Molecular FormulaC16H18F3N7O
Molecular Weight381.36 g/mol
Exact Mass381.15
IUPAC Name[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone
SMILESO=C([C@H]1CCCN(c2ncccn2)C1)N1CCn2c(nnc2C(F)(F)F)C1
InChIInChI=1S/C16H18F3N7O/c17-16(18,19)14-23-22-12-10-24(7-8-26(12)14)13(27)11-3-1-6-25(9-11)15-20-4-2-5-21-15/h2,4-5,11H,1,3,6-10H2/t11-/m0/s1
InChIKeyMFDNHRZZJSOKIC-NSHDSACASA-N
XLogP1.35
TPSA80.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.36
LogP ≤ 51.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The IUPAC name of [(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone (CID 96557716) is [(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone.
What is the SMILES notation for [(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The canonical SMILES for [(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is O=C([C@H]1CCCN(c2ncccn2)C1)N1CCn2c(nnc2C(F)(F)F)C1.
What is the InChIKey of [(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
The InChIKey is MFDNHRZZJSOKIC-NSHDSACASA-N. The full InChI is InChI=1S/C16H18F3N7O/c17-16(18,19)14-23-22-12-10-24(7-8-26(12)14)13(27)11-3-1-6-25(9-11)15-20-4-2-5-21-15/h2,4-5,11H,1,3,6-10H2/t11-/m0/s1.
What are the key properties of [(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone?
[(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone has a molecular weight of 381.36 g/mol, XLogP of 1.35, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1-pyrimidin-2-ylpiperidin-3-yl]-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]methanone is sourced from PubChem (CID 96557716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).