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

C23H29F4N5O2 — CID 157191382

IUPAC1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(C(F)F)n3)n2)C1
InChIInChI=1S/C23H29F4N5O2/c1-22(2,3)20(33)31-12-16(13-31)34-18-11-15(10-14-4-7-23(26,27)8-5-14)28-21(29-18)32-9-6-17(30-32)19(24)25/h6,9,11,14,16,19H,4-5,7-8,10,12-13H2,1-3H3
InChIKeyAPSVDOQLQKWIPH-UHFFFAOYSA-N
MW483.51 g/mol
LogP4.60
Rot. Bonds6

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

1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one (PubChem CID 157191382) has the molecular formula C23H29F4N5O2 and a molecular weight of 483.51 g/mol. Its IUPAC name is 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one.

Molecular Properties

Compound Name1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one
PubChem CID157191382
Molecular FormulaC23H29F4N5O2
Molecular Weight483.51 g/mol
Exact Mass483.23
IUPAC Name1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one
SMILESCC(C)(C)C(=O)N1CC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(C(F)F)n3)n2)C1
InChIInChI=1S/C23H29F4N5O2/c1-22(2,3)20(33)31-12-16(13-31)34-18-11-15(10-14-4-7-23(26,27)8-5-14)28-21(29-18)32-9-6-17(30-32)19(24)25/h6,9,11,14,16,19H,4-5,7-8,10,12-13H2,1-3H3
InChIKeyAPSVDOQLQKWIPH-UHFFFAOYSA-N
XLogP4.60
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.51
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-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-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one?
The IUPAC name of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one (CID 157191382) is 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one.
What is the SMILES notation for 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one?
The canonical SMILES for 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one is CC(C)(C)C(=O)N1CC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(C(F)F)n3)n2)C1.
What is the InChIKey of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one?
The InChIKey is APSVDOQLQKWIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N5O2/c1-22(2,3)20(33)31-12-16(13-31)34-18-11-15(10-14-4-7-23(26,27)8-5-14)28-21(29-18)32-9-6-17(30-32)19(24)25/h6,9,11,14,16,19H,4-5,7-8,10,12-13H2,1-3H3.
What are the key properties of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one?
1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one has a molecular weight of 483.51 g/mol, XLogP of 4.60, 6 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-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2-dimethylpropan-1-one is sourced from PubChem (CID 157191382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).