[1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

C33H41F6N7O4 — CID 89186235

IUPAC[1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)C[C@H](CC)N1C(=O)OC1CN(CC(=O)OC)C1
InChIInChI=1S/C33H41F6N7O4/c1-5-25-10-27(11-26(6-2)46(25)31(48)50-28-17-44(18-28)19-29(47)49-4)45(30-40-12-21(13-41-30)22-14-42-43(3)16-22)15-20-7-23(32(34,35)36)9-24(8-20)33(37,38)39/h7-9,12-14,22,25-28H,5-6,10-11,15-19H2,1-4H3/t22?,25-,26+,27?
InChIKeyYODFLCMOUDYVTK-NORFSPMMSA-N
MW713.72 g/mol
LogP5.55
Rot. Bonds10

About [1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate

[1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (PubChem CID 89186235) has the molecular formula C33H41F6N7O4 and a molecular weight of 713.72 g/mol. Its IUPAC name is [1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.

Molecular Properties

Compound Name[1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
PubChem CID89186235
Molecular FormulaC33H41F6N7O4
Molecular Weight713.72 g/mol
Exact Mass713.31
IUPAC Name[1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate
SMILESCC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)C[C@H](CC)N1C(=O)OC1CN(CC(=O)OC)C1
InChIInChI=1S/C33H41F6N7O4/c1-5-25-10-27(11-26(6-2)46(25)31(48)50-28-17-44(18-28)19-29(47)49-4)45(30-40-12-21(13-41-30)22-14-42-43(3)16-22)15-20-7-23(32(34,35)36)9-24(8-20)33(37,38)39/h7-9,12-14,22,25-28H,5-6,10-11,15-19H2,1-4H3/t22?,25-,26+,27?
InChIKeyYODFLCMOUDYVTK-NORFSPMMSA-N
XLogP5.55
TPSA103.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.72
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The IUPAC name of [1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate (CID 89186235) is [1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate.
What is the SMILES notation for [1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The canonical SMILES for [1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is CC[C@@H]1CC(N(Cc2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2ncc(C3C=NN(C)C3)cn2)C[C@H](CC)N1C(=O)OC1CN(CC(=O)OC)C1.
What is the InChIKey of [1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
The InChIKey is YODFLCMOUDYVTK-NORFSPMMSA-N. The full InChI is InChI=1S/C33H41F6N7O4/c1-5-25-10-27(11-26(6-2)46(25)31(48)50-28-17-44(18-28)19-29(47)49-4)45(30-40-12-21(13-41-30)22-14-42-43(3)16-22)15-20-7-23(32(34,35)36)9-24(8-20)33(37,38)39/h7-9,12-14,22,25-28H,5-6,10-11,15-19H2,1-4H3/t22?,25-,26+,27?.
What are the key properties of [1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate?
[1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate has a molecular weight of 713.72 g/mol, XLogP of 5.55, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2-methoxy-2-oxoethyl)azetidin-3-yl] (2R,6S)-4-[[3,5-bis(trifluoromethyl)phenyl]methyl-[5-(2-methyl-3,4-dihydropyrazol-4-yl)pyrimidin-2-yl]amino]-2,6-diethylpiperidine-1-carboxylate is sourced from PubChem (CID 89186235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).