methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate

C22H23F3N6O2 — CID 46928775

IUPACmethyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](c2cccc(C(F)(F)F)c2)CN(c2nc(C)cc(Nc3ccn[nH]3)n2)C1
InChIInChI=1S/C22H23F3N6O2/c1-13-8-19(28-18-6-7-26-30-18)29-21(27-13)31-11-15(9-16(12-31)20(32)33-2)14-4-3-5-17(10-14)22(23,24)25/h3-8,10,15-16H,9,11-12H2,1-2H3,(H2,26,27,28,29,30)/t15-,16+/m0/s1
InChIKeyPMFLBOLUDDSECI-JKSUJKDBSA-N
MW460.46 g/mol
LogP4.05
Rot. Bonds5

About methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate

methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate (PubChem CID 46928775) has the molecular formula C22H23F3N6O2 and a molecular weight of 460.46 g/mol. Its IUPAC name is methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
PubChem CID46928775
Molecular FormulaC22H23F3N6O2
Molecular Weight460.46 g/mol
Exact Mass460.18
IUPAC Namemethyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate
SMILESCOC(=O)[C@@H]1C[C@H](c2cccc(C(F)(F)F)c2)CN(c2nc(C)cc(Nc3ccn[nH]3)n2)C1
InChIInChI=1S/C22H23F3N6O2/c1-13-8-19(28-18-6-7-26-30-18)29-21(27-13)31-11-15(9-16(12-31)20(32)33-2)14-4-3-5-17(10-14)22(23,24)25/h3-8,10,15-16H,9,11-12H2,1-2H3,(H2,26,27,28,29,30)/t15-,16+/m0/s1
InChIKeyPMFLBOLUDDSECI-JKSUJKDBSA-N
XLogP4.05
TPSA96.03 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.46
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The IUPAC name of methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate (CID 46928775) is methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate.
What is the SMILES notation for methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The canonical SMILES for methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate is COC(=O)[C@@H]1C[C@H](c2cccc(C(F)(F)F)c2)CN(c2nc(C)cc(Nc3ccn[nH]3)n2)C1.
What is the InChIKey of methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
The InChIKey is PMFLBOLUDDSECI-JKSUJKDBSA-N. The full InChI is InChI=1S/C22H23F3N6O2/c1-13-8-19(28-18-6-7-26-30-18)29-21(27-13)31-11-15(9-16(12-31)20(32)33-2)14-4-3-5-17(10-14)22(23,24)25/h3-8,10,15-16H,9,11-12H2,1-2H3,(H2,26,27,28,29,30)/t15-,16+/m0/s1.
What are the key properties of methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate?
methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate has a molecular weight of 460.46 g/mol, XLogP of 4.05, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,5R)-1-[4-methyl-6-(1H-pyrazol-5-ylamino)pyrimidin-2-yl]-5-[3-(trifluoromethyl)phenyl]piperidine-3-carboxylate is sourced from PubChem (CID 46928775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).