methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate

C21H26F3N5O3 — CID 157094046

IUPACmethyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCOC(=O)N1CCC1COc1cc(CC2CCC(F)(F)CC2)nc(-n2ccc(CF)n2)n1
InChIInChI=1S/C21H26F3N5O3/c1-31-20(30)28-8-5-17(28)13-32-18-11-16(10-14-2-6-21(23,24)7-3-14)25-19(26-18)29-9-4-15(12-22)27-29/h4,9,11,14,17H,2-3,5-8,10,12-13H2,1H3
InChIKeyAEZOTMGCIXKAAQ-UHFFFAOYSA-N
MW453.47 g/mol
LogP3.72
Rot. Bonds7

About methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate

methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate (PubChem CID 157094046) has the molecular formula C21H26F3N5O3 and a molecular weight of 453.47 g/mol. Its IUPAC name is methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate
PubChem CID157094046
Molecular FormulaC21H26F3N5O3
Molecular Weight453.47 g/mol
Exact Mass453.20
IUPAC Namemethyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate
SMILESCOC(=O)N1CCC1COc1cc(CC2CCC(F)(F)CC2)nc(-n2ccc(CF)n2)n1
InChIInChI=1S/C21H26F3N5O3/c1-31-20(30)28-8-5-17(28)13-32-18-11-16(10-14-2-6-21(23,24)7-3-14)25-19(26-18)29-9-4-15(12-22)27-29/h4,9,11,14,17H,2-3,5-8,10,12-13H2,1H3
InChIKeyAEZOTMGCIXKAAQ-UHFFFAOYSA-N
XLogP3.72
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.47
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate?
The IUPAC name of methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate (CID 157094046) is methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate.
What is the SMILES notation for methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate?
The canonical SMILES for methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate is COC(=O)N1CCC1COc1cc(CC2CCC(F)(F)CC2)nc(-n2ccc(CF)n2)n1.
What is the InChIKey of methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate?
The InChIKey is AEZOTMGCIXKAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26F3N5O3/c1-31-20(30)28-8-5-17(28)13-32-18-11-16(10-14-2-6-21(23,24)7-3-14)25-19(26-18)29-9-4-15(12-22)27-29/h4,9,11,14,17H,2-3,5-8,10,12-13H2,1H3.
What are the key properties of methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate?
methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate has a molecular weight of 453.47 g/mol, XLogP of 3.72, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate is sourced from PubChem (CID 157094046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).