[1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

C17H24F2N4O2 — CID 72861159

IUPAC[1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccn(C(F)F)n1)N1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C17H24F2N4O2/c18-17(19)23-6-3-15(20-23)16(24)22-10-12-1-2-14(22)11-21(9-12)13-4-7-25-8-5-13/h3,6,12-14,17H,1-2,4-5,7-11H2/t12-,14+/m0/s1
InChIKeyGHCWPUKEDFLSJA-GXTWGEPZSA-N
MW354.40 g/mol
LogP1.99
Rot. Bonds3

About [1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone

[1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (PubChem CID 72861159) has the molecular formula C17H24F2N4O2 and a molecular weight of 354.40 g/mol. Its IUPAC name is [1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.

Molecular Properties

Compound Name[1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
PubChem CID72861159
Molecular FormulaC17H24F2N4O2
Molecular Weight354.40 g/mol
Exact Mass354.19
IUPAC Name[1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone
SMILESO=C(c1ccn(C(F)F)n1)N1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2
InChIInChI=1S/C17H24F2N4O2/c18-17(19)23-6-3-15(20-23)16(24)22-10-12-1-2-14(22)11-21(9-12)13-4-7-25-8-5-13/h3,6,12-14,17H,1-2,4-5,7-11H2/t12-,14+/m0/s1
InChIKeyGHCWPUKEDFLSJA-GXTWGEPZSA-N
XLogP1.99
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.40
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The IUPAC name of [1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone (CID 72861159) is [1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone.
What is the SMILES notation for [1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The canonical SMILES for [1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is O=C(c1ccn(C(F)F)n1)N1C[C@H]2CC[C@@H]1CN(C1CCOCC1)C2.
What is the InChIKey of [1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
The InChIKey is GHCWPUKEDFLSJA-GXTWGEPZSA-N. The full InChI is InChI=1S/C17H24F2N4O2/c18-17(19)23-6-3-15(20-23)16(24)22-10-12-1-2-14(22)11-21(9-12)13-4-7-25-8-5-13/h3,6,12-14,17H,1-2,4-5,7-11H2/t12-,14+/m0/s1.
What are the key properties of [1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone?
[1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone has a molecular weight of 354.40 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)pyrazol-3-yl]-[(1S,5R)-3-(oxan-4-yl)-3,6-diazabicyclo[3.2.2]nonan-6-yl]methanone is sourced from PubChem (CID 72861159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).