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

C22H29F2N5O2 — CID 161156569

IUPAC1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one
SMILESCc1ccn(-c2nc(CC3CCC(F)(F)CC3)cc(OC3CN(C(=O)C(C)C)C3)n2)n1
InChIInChI=1S/C22H29F2N5O2/c1-14(2)20(30)28-12-18(13-28)31-19-11-17(10-16-4-7-22(23,24)8-5-16)25-21(26-19)29-9-6-15(3)27-29/h6,9,11,14,16,18H,4-5,7-8,10,12-13H2,1-3H3
InChIKeyUPJHQGDAFLYUTI-UHFFFAOYSA-N
MW433.50 g/mol
LogP3.58
Rot. Bonds6

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

1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one (PubChem CID 161156569) has the molecular formula C22H29F2N5O2 and a molecular weight of 433.50 g/mol. Its IUPAC name is 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one
PubChem CID161156569
Molecular FormulaC22H29F2N5O2
Molecular Weight433.50 g/mol
Exact Mass433.23
IUPAC Name1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one
SMILESCc1ccn(-c2nc(CC3CCC(F)(F)CC3)cc(OC3CN(C(=O)C(C)C)C3)n2)n1
InChIInChI=1S/C22H29F2N5O2/c1-14(2)20(30)28-12-18(13-28)31-19-11-17(10-16-4-7-22(23,24)8-5-16)25-21(26-19)29-9-6-15(3)27-29/h6,9,11,14,16,18H,4-5,7-8,10,12-13H2,1-3H3
InChIKeyUPJHQGDAFLYUTI-UHFFFAOYSA-N
XLogP3.58
TPSA73.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.50
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-(3-methylpyrazol-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-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one (CID 161156569) is 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-(3-methylpyrazol-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-methylpyrazol-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-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one is Cc1ccn(-c2nc(CC3CCC(F)(F)CC3)cc(OC3CN(C(=O)C(C)C)C3)n2)n1.
What is the InChIKey of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one?
The InChIKey is UPJHQGDAFLYUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29F2N5O2/c1-14(2)20(30)28-12-18(13-28)31-19-11-17(10-16-4-7-22(23,24)8-5-16)25-21(26-19)29-9-6-15(3)27-29/h6,9,11,14,16,18H,4-5,7-8,10,12-13H2,1-3H3.
What are the key properties of 1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one?
1-[3-[6-[(4,4-difluorocyclohexyl)methyl]-2-(3-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one has a molecular weight of 433.50 g/mol, XLogP of 3.58, 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-methylpyrazol-1-yl)pyrimidin-4-yl]oxyazetidin-1-yl]-2-methylpropan-1-one is sourced from PubChem (CID 161156569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).