1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one

C17H22F2N6O — CID 166329342

IUPAC1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one
SMILESCC(F)(F)CC(=O)N1CCCC(n2cc(-c3ccc(N)nc3)nn2)CC1
InChIInChI=1S/C17H22F2N6O/c1-17(18,19)9-16(26)24-7-2-3-13(6-8-24)25-11-14(22-23-25)12-4-5-15(20)21-10-12/h4-5,10-11,13H,2-3,6-9H2,1H3,(H2,20,21)
InChIKeyQDBQKVWXDJSPRB-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.52
Rot. Bonds4

About 1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one

1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one (PubChem CID 166329342) has the molecular formula C17H22F2N6O and a molecular weight of 364.40 g/mol. Its IUPAC name is 1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one.

Molecular Properties

Compound Name1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one
PubChem CID166329342
Molecular FormulaC17H22F2N6O
Molecular Weight364.40 g/mol
Exact Mass364.18
IUPAC Name1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one
SMILESCC(F)(F)CC(=O)N1CCCC(n2cc(-c3ccc(N)nc3)nn2)CC1
InChIInChI=1S/C17H22F2N6O/c1-17(18,19)9-16(26)24-7-2-3-13(6-8-24)25-11-14(22-23-25)12-4-5-15(20)21-10-12/h4-5,10-11,13H,2-3,6-9H2,1H3,(H2,20,21)
InChIKeyQDBQKVWXDJSPRB-UHFFFAOYSA-N
XLogP2.52
TPSA89.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one with MolForge

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Related Compounds

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3-amino-6-[1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]triazol-4-yl]pyrazine-2-carboxylic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one?
The IUPAC name of 1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one (CID 166329342) is 1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one.
What is the SMILES notation for 1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one?
The canonical SMILES for 1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one is CC(F)(F)CC(=O)N1CCCC(n2cc(-c3ccc(N)nc3)nn2)CC1.
What is the InChIKey of 1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one?
The InChIKey is QDBQKVWXDJSPRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6O/c1-17(18,19)9-16(26)24-7-2-3-13(6-8-24)25-11-14(22-23-25)12-4-5-15(20)21-10-12/h4-5,10-11,13H,2-3,6-9H2,1H3,(H2,20,21).
What are the key properties of 1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one?
1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one has a molecular weight of 364.40 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(6-amino-3-pyridinyl)triazol-1-yl]azepan-1-yl]-3,3-difluorobutan-1-one is sourced from PubChem (CID 166329342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).