1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one

C22H28F3N5O2 — CID 158602655

IUPAC1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(CF)n3)n2)C1
InChIInChI=1S/C22H28F3N5O2/c1-14(2)20(31)29-12-18(13-29)32-19-10-17(9-15-3-6-22(24,25)7-4-15)26-21(27-19)30-8-5-16(11-23)28-30/h5,8,10,14-15,18H,3-4,6-7,9,11-13H2,1-2H3
InChIKeyHVVGYFHSUUIQBC-UHFFFAOYSA-N
MW451.49 g/mol
LogP3.75
Rot. Bonds7

About 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one

1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one (PubChem CID 158602655) has the molecular formula C22H28F3N5O2 and a molecular weight of 451.49 g/mol. Its IUPAC name is 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one
PubChem CID158602655
Molecular FormulaC22H28F3N5O2
Molecular Weight451.49 g/mol
Exact Mass451.22
IUPAC Name1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one
SMILESCC(C)C(=O)N1CC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(CF)n3)n2)C1
InChIInChI=1S/C22H28F3N5O2/c1-14(2)20(31)29-12-18(13-29)32-19-10-17(9-15-3-6-22(24,25)7-4-15)26-21(27-19)30-8-5-16(11-23)28-30/h5,8,10,14-15,18H,3-4,6-7,9,11-13H2,1-2H3
InChIKeyHVVGYFHSUUIQBC-UHFFFAOYSA-N
XLogP3.75
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one?
The IUPAC name of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one (CID 158602655) is 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one.
What is the SMILES notation for 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one?
The canonical SMILES for 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one is CC(C)C(=O)N1CC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(CF)n3)n2)C1.
What is the InChIKey of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one?
The InChIKey is HVVGYFHSUUIQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28F3N5O2/c1-14(2)20(31)29-12-18(13-29)32-19-10-17(9-15-3-6-22(24,25)7-4-15)26-21(27-19)30-8-5-16(11-23)28-30/h5,8,10,14-15,18H,3-4,6-7,9,11-13H2,1-2H3.
What are the key properties of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one?
1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one has a molecular weight of 451.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 158602655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).