[(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone

C16H18F2N8O — CID 155441542

IUPAC[(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CCC(N)[C@H](c3cc(C(F)F)nc4ncnn34)C2)c1
InChIInChI=1S/C16H18F2N8O/c1-24-6-12(21-8-24)15(27)25-3-2-10(19)9(5-25)13-4-11(14(17)18)23-16-20-7-22-26(13)16/h4,6-10,14H,2-3,5,19H2,1H3/t9-,10?/m1/s1
InChIKeySDKGOPXJLFKRLY-YHMJZVADSA-N
MW376.37 g/mol
LogP0.75
Rot. Bonds3

About [(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone

[(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone (PubChem CID 155441542) has the molecular formula C16H18F2N8O and a molecular weight of 376.37 g/mol. Its IUPAC name is [(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone.

Molecular Properties

Compound Name[(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone
PubChem CID155441542
Molecular FormulaC16H18F2N8O
Molecular Weight376.37 g/mol
Exact Mass376.16
IUPAC Name[(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone
SMILESCn1cnc(C(=O)N2CCC(N)[C@H](c3cc(C(F)F)nc4ncnn34)C2)c1
InChIInChI=1S/C16H18F2N8O/c1-24-6-12(21-8-24)15(27)25-3-2-10(19)9(5-25)13-4-11(14(17)18)23-16-20-7-22-26(13)16/h4,6-10,14H,2-3,5,19H2,1H3/t9-,10?/m1/s1
InChIKeySDKGOPXJLFKRLY-YHMJZVADSA-N
XLogP0.75
TPSA107.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone?
The IUPAC name of [(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone (CID 155441542) is [(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone.
What is the SMILES notation for [(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone?
The canonical SMILES for [(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone is Cn1cnc(C(=O)N2CCC(N)[C@H](c3cc(C(F)F)nc4ncnn34)C2)c1.
What is the InChIKey of [(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone?
The InChIKey is SDKGOPXJLFKRLY-YHMJZVADSA-N. The full InChI is InChI=1S/C16H18F2N8O/c1-24-6-12(21-8-24)15(27)25-3-2-10(19)9(5-25)13-4-11(14(17)18)23-16-20-7-22-26(13)16/h4,6-10,14H,2-3,5,19H2,1H3/t9-,10?/m1/s1.
What are the key properties of [(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone?
[(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone has a molecular weight of 376.37 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-4-amino-3-[5-(difluoromethyl)-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]piperidin-1-yl]-(1-methylimidazol-4-yl)methanone is sourced from PubChem (CID 155441542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).