methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate

C21H25F4N5O3 — CID 159427215

IUPACmethyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(C(F)F)n3)n2)C1
InChIInChI=1S/C21H25F4N5O3/c1-32-20(31)29-8-4-15(12-29)33-17-11-14(10-13-2-6-21(24,25)7-3-13)26-19(27-17)30-9-5-16(28-30)18(22)23/h5,9,11,13,15,18H,2-4,6-8,10,12H2,1H3
InChIKeyLQNCBCYJLZMXMV-UHFFFAOYSA-N
MW471.46 g/mol
LogP4.19
Rot. Bonds6

About methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate

methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate (PubChem CID 159427215) has the molecular formula C21H25F4N5O3 and a molecular weight of 471.46 g/mol. Its IUPAC name is methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
PubChem CID159427215
Molecular FormulaC21H25F4N5O3
Molecular Weight471.46 g/mol
Exact Mass471.19
IUPAC Namemethyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
SMILESCOC(=O)N1CCC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(C(F)F)n3)n2)C1
InChIInChI=1S/C21H25F4N5O3/c1-32-20(31)29-8-4-15(12-29)33-17-11-14(10-13-2-6-21(24,25)7-3-13)26-19(27-17)30-9-5-16(28-30)18(22)23/h5,9,11,13,15,18H,2-4,6-8,10,12H2,1H3
InChIKeyLQNCBCYJLZMXMV-UHFFFAOYSA-N
XLogP4.19
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.46
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-(4-Fluoropyrazol-1-yl)cyclobutyl]-6-(3-pyrazol-1-ylcyclobutyl)oxypyrimidine
CID 166626973
4-[3-(3-Fluoropyrazol-1-yl)cyclobutyl]-6-(3-pyrazol-1-ylcyclobutyl)oxypyrimidine
CID 166631453
Methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate
CID 147367237
Methyl 2-[[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxymethyl]azetidine-1-carboxylate
CID 157094046
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
4-[(4,4-Difluorocyclohexyl)methyl]-2-(3,5-dimethylpyrazol-1-yl)-6-[(1-methyltriazol-4-yl)methoxy]pyrimidine
CID 157387934
1-[3-[6-[(4,4-Difluorocyclohexyl)methyl]-2-[3-(hydroxymethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]-2,2,2-trifluoroethanone
CID 157512579
4-(3,3-Difluorocyclobutyl)oxy-6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidine
CID 157536958
Methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)-4-methylpyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 157560023
4-[(4,4-Difluorocyclohexyl)methyl]-6-(3-fluorocyclobutyl)oxy-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidine
CID 157838249
Methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(1-hydroxyethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidine-1-carboxylate
CID 157854851
1-[3-[6-[(4,4-Difluorocyclohexyl)methyl]-2-[3-(fluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxyazetidin-1-yl]propan-1-one
CID 158135152

Frequently Asked Questions

What is the IUPAC name of methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The IUPAC name of methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate (CID 159427215) is methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate.
What is the SMILES notation for methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The canonical SMILES for methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate is COC(=O)N1CCC(Oc2cc(CC3CCC(F)(F)CC3)nc(-n3ccc(C(F)F)n3)n2)C1.
What is the InChIKey of methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
The InChIKey is LQNCBCYJLZMXMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F4N5O3/c1-32-20(31)29-8-4-15(12-29)33-17-11-14(10-13-2-6-21(24,25)7-3-13)26-19(27-17)30-9-5-16(28-30)18(22)23/h5,9,11,13,15,18H,2-4,6-8,10,12H2,1H3.
What are the key properties of methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate?
methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate has a molecular weight of 471.46 g/mol, XLogP of 4.19, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[6-[(4,4-difluorocyclohexyl)methyl]-2-[3-(difluoromethyl)pyrazol-1-yl]pyrimidin-4-yl]oxypyrrolidine-1-carboxylate is sourced from PubChem (CID 159427215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).