[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone

C34H38F3N7O4 — CID 90896511

IUPAC[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone
SMILESCCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)c4cn[nH]c4)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCC(F)(F)F)n1
InChIInChI=1S/C34H38F3N7O4/c1-3-47-33-40-30(46-2)27(31(41-33)48-22-34(35,36)37)20-42-18-26-19-43(32(45)25-16-38-39-17-25)14-15-44(26)28(21-42)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,16-17,26,28-29H,3,14-15,18-22H2,1-2H3,(H,38,39)/t26-,28+/m1/s1
InChIKeyBIIYJKKSQIKFLU-IAPPQJPRSA-N
MW665.72 g/mol
LogP4.39
Rot. Bonds11

About [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone

[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone (PubChem CID 90896511) has the molecular formula C34H38F3N7O4 and a molecular weight of 665.72 g/mol. Its IUPAC name is [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone.

Molecular Properties

Compound Name[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone
PubChem CID90896511
Molecular FormulaC34H38F3N7O4
Molecular Weight665.72 g/mol
Exact Mass665.29
IUPAC Name[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone
SMILESCCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)c4cn[nH]c4)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCC(F)(F)F)n1
InChIInChI=1S/C34H38F3N7O4/c1-3-47-33-40-30(46-2)27(31(41-33)48-22-34(35,36)37)20-42-18-26-19-43(32(45)25-16-38-39-17-25)14-15-44(26)28(21-42)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,16-17,26,28-29H,3,14-15,18-22H2,1-2H3,(H,38,39)/t26-,28+/m1/s1
InChIKeyBIIYJKKSQIKFLU-IAPPQJPRSA-N
XLogP4.39
TPSA108.94 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500665.72
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone?
The IUPAC name of [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone (CID 90896511) is [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone.
What is the SMILES notation for [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone?
The canonical SMILES for [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone is CCOc1nc(OC)c(CN2C[C@@H]3CN(C(=O)c4cn[nH]c4)CCN3[C@H](C(c3ccccc3)c3ccccc3)C2)c(OCC(F)(F)F)n1.
What is the InChIKey of [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone?
The InChIKey is BIIYJKKSQIKFLU-IAPPQJPRSA-N. The full InChI is InChI=1S/C34H38F3N7O4/c1-3-47-33-40-30(46-2)27(31(41-33)48-22-34(35,36)37)20-42-18-26-19-43(32(45)25-16-38-39-17-25)14-15-44(26)28(21-42)29(23-10-6-4-7-11-23)24-12-8-5-9-13-24/h4-13,16-17,26,28-29H,3,14-15,18-22H2,1-2H3,(H,38,39)/t26-,28+/m1/s1.
What are the key properties of [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone?
[(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone has a molecular weight of 665.72 g/mol, XLogP of 4.39, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,9aR)-4-benzhydryl-2-[[2-ethoxy-4-methoxy-6-(2,2,2-trifluoroethoxy)pyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-(1H-pyrazol-4-yl)methanone is sourced from PubChem (CID 90896511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).