2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

C18H26F2N6 — CID 56918064

IUPAC2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCc1[nH]cnc1CN1CCCn2nc(CN3CCC(F)(F)CC3)cc2C1
InChIInChI=1S/C18H26F2N6/c1-14-17(22-13-21-14)12-25-5-2-6-26-16(11-25)9-15(23-26)10-24-7-3-18(19,20)4-8-24/h9,13H,2-8,10-12H2,1H3,(H,21,22)
InChIKeyKJHJXOXJXGLHTI-UHFFFAOYSA-N
MW364.44 g/mol
LogP2.55
Rot. Bonds4

About 2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine

2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (PubChem CID 56918064) has the molecular formula C18H26F2N6 and a molecular weight of 364.44 g/mol. Its IUPAC name is 2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.

Molecular Properties

Compound Name2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
PubChem CID56918064
Molecular FormulaC18H26F2N6
Molecular Weight364.44 g/mol
Exact Mass364.22
IUPAC Name2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine
SMILESCc1[nH]cnc1CN1CCCn2nc(CN3CCC(F)(F)CC3)cc2C1
InChIInChI=1S/C18H26F2N6/c1-14-17(22-13-21-14)12-25-5-2-6-26-16(11-25)9-15(23-26)10-24-7-3-18(19,20)4-8-24/h9,13H,2-8,10-12H2,1H3,(H,21,22)
InChIKeyKJHJXOXJXGLHTI-UHFFFAOYSA-N
XLogP2.55
TPSA52.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.44
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The IUPAC name of 2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine (CID 56918064) is 2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine.
What is the SMILES notation for 2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The canonical SMILES for 2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is Cc1[nH]cnc1CN1CCCn2nc(CN3CCC(F)(F)CC3)cc2C1.
What is the InChIKey of 2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
The InChIKey is KJHJXOXJXGLHTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26F2N6/c1-14-17(22-13-21-14)12-25-5-2-6-26-16(11-25)9-15(23-26)10-24-7-3-18(19,20)4-8-24/h9,13H,2-8,10-12H2,1H3,(H,21,22).
What are the key properties of 2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine?
2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine has a molecular weight of 364.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4,4-difluoropiperidin-1-yl)methyl]-5-[(5-methyl-1H-imidazol-4-yl)methyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine is sourced from PubChem (CID 56918064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).