5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

C18H20F2N6O — CID 56905281

IUPAC5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CN3CCCC(Nc4ccc(F)c(F)c4)C3)cc(=O)n2[nH]1
InChIInChI=1S/C18H20F2N6O/c1-11-21-18-23-14(8-17(27)26(18)24-11)10-25-6-2-3-13(9-25)22-12-4-5-15(19)16(20)7-12/h4-5,7-8,13,22H,2-3,6,9-10H2,1H3,(H,21,23,24)
InChIKeyIXERSALSLYSSNH-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.08
Rot. Bonds4

About 5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one

5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (PubChem CID 56905281) has the molecular formula C18H20F2N6O and a molecular weight of 374.40 g/mol. Its IUPAC name is 5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

Compound Name5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
PubChem CID56905281
Molecular FormulaC18H20F2N6O
Molecular Weight374.40 g/mol
Exact Mass374.17
IUPAC Name5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
SMILESCc1nc2nc(CN3CCCC(Nc4ccc(F)c(F)c4)C3)cc(=O)n2[nH]1
InChIInChI=1S/C18H20F2N6O/c1-11-21-18-23-14(8-17(27)26(18)24-11)10-25-6-2-3-13(9-25)22-12-4-5-15(19)16(20)7-12/h4-5,7-8,13,22H,2-3,6,9-10H2,1H3,(H,21,23,24)
InChIKeyIXERSALSLYSSNH-UHFFFAOYSA-N
XLogP2.08
TPSA78.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The IUPAC name of 5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one (CID 56905281) is 5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one.
What is the SMILES notation for 5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The canonical SMILES for 5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is Cc1nc2nc(CN3CCCC(Nc4ccc(F)c(F)c4)C3)cc(=O)n2[nH]1.
What is the InChIKey of 5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
The InChIKey is IXERSALSLYSSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20F2N6O/c1-11-21-18-23-14(8-17(27)26(18)24-11)10-25-6-2-3-13(9-25)22-12-4-5-15(19)16(20)7-12/h4-5,7-8,13,22H,2-3,6,9-10H2,1H3,(H,21,23,24).
What are the key properties of 5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one?
5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one has a molecular weight of 374.40 g/mol, XLogP of 2.08, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3,4-difluoroanilino)piperidin-1-yl]methyl]-2-methyl-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 56905281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).