trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate

C20H25F3N4O3 — CID 169049540

IUPACtrideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
SMILES[2H]C([2H])([2H])OC(=O)N1CCO[C@H](c2cc(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1
InChIInChI=1S/C20H25F3N4O3/c1-12-9-16(17-11-26(7-8-30-17)19(28)29-2)27-18(24-12)10-15(25-27)13-3-5-14(6-4-13)20(21,22)23/h9-10,13-14,17H,3-8,11H2,1-2H3/t13?,14?,17-/m0/s1/i2D3
InChIKeyUMENJWIHCRTCAL-CULFENOLSA-N
MW429.46 g/mol
LogP4.01
Rot. Bonds3

About trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate

trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate (PubChem CID 169049540) has the molecular formula C20H25F3N4O3 and a molecular weight of 429.46 g/mol. Its IUPAC name is trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate.

Molecular Properties

Compound Nametrideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
PubChem CID169049540
Molecular FormulaC20H25F3N4O3
Molecular Weight429.46 g/mol
Exact Mass429.21
IUPAC Nametrideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate
SMILES[2H]C([2H])([2H])OC(=O)N1CCO[C@H](c2cc(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1
InChIInChI=1S/C20H25F3N4O3/c1-12-9-16(17-11-26(7-8-30-17)19(28)29-2)27-18(24-12)10-15(25-27)13-3-5-14(6-4-13)20(21,22)23/h9-10,13-14,17H,3-8,11H2,1-2H3/t13?,14?,17-/m0/s1/i2D3
InChIKeyUMENJWIHCRTCAL-CULFENOLSA-N
XLogP4.01
TPSA68.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.46
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate?
The IUPAC name of trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate (CID 169049540) is trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate.
What is the SMILES notation for trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate?
The canonical SMILES for trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate is [2H]C([2H])([2H])OC(=O)N1CCO[C@H](c2cc(C)nc3cc(C4CCC(C(F)(F)F)CC4)nn23)C1.
What is the InChIKey of trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate?
The InChIKey is UMENJWIHCRTCAL-CULFENOLSA-N. The full InChI is InChI=1S/C20H25F3N4O3/c1-12-9-16(17-11-26(7-8-30-17)19(28)29-2)27-18(24-12)10-15(25-27)13-3-5-14(6-4-13)20(21,22)23/h9-10,13-14,17H,3-8,11H2,1-2H3/t13?,14?,17-/m0/s1/i2D3.
What are the key properties of trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate?
trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate has a molecular weight of 429.46 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for trideuteriomethyl (2S)-2-[5-methyl-2-[4-(trifluoromethyl)cyclohexyl]pyrazolo[1,5-a]pyrimidin-7-yl]morpholine-4-carboxylate is sourced from PubChem (CID 169049540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).