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

C15H21F2N5O — CID 136891057

IUPACcyclopropyl-[(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
SMILESO=C(C1CC1)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1
InChIInChI=1S/C15H21F2N5O/c16-13(17)12-6-11(20-15-18-8-19-22(12)15)10-2-1-5-21(7-10)14(23)9-3-4-9/h8-13H,1-7H2,(H,18,19,20)/t10-,11+,12-/m1/s1
InChIKeyXHAAGFMNHUYPCX-GRYCIOLGSA-N
MW325.36 g/mol
LogP1.92
Rot. Bonds3

About 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

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 (PubChem CID 136891057) has the molecular formula C15H21F2N5O and a molecular weight of 325.36 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecyclopropyl-[(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
PubChem CID136891057
Molecular FormulaC15H21F2N5O
Molecular Weight325.36 g/mol
Exact Mass325.17
IUPAC Namecyclopropyl-[(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
SMILESO=C(C1CC1)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1
InChIInChI=1S/C15H21F2N5O/c16-13(17)12-6-11(20-15-18-8-19-22(12)15)10-2-1-5-21(7-10)14(23)9-3-4-9/h8-13H,1-7H2,(H,18,19,20)/t10-,11+,12-/m1/s1
InChIKeyXHAAGFMNHUYPCX-GRYCIOLGSA-N
XLogP1.92
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(C1CC1)N1CCC[C@@H]([C@@H]2C[C@H](C(F)F)n3ncnc3N2)C1.
What is the InChIKey of 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?
The InChIKey is XHAAGFMNHUYPCX-GRYCIOLGSA-N. The full InChI is InChI=1S/C15H21F2N5O/c16-13(17)12-6-11(20-15-18-8-19-22(12)15)10-2-1-5-21(7-10)14(23)9-3-4-9/h8-13H,1-7H2,(H,18,19,20)/t10-,11+,12-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 325.36 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 136891057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).