[(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone

C37H40F3N7O4 — CID 91416281

IUPAC[(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone
SMILESCOc1cncc(C(=O)N2CCN3[C@@H](CN(Cc4c(OC)nc(C5CC5)nc4OCC(F)(F)F)C[C@H]3C(c3ccccc3)c3ccccc3)C2)n1
InChIInChI=1S/C37H40F3N7O4/c1-49-31-18-41-17-29(42-31)36(48)46-15-16-47-27(20-46)19-45(22-30(47)32(24-9-5-3-6-10-24)25-11-7-4-8-12-25)21-28-34(50-2)43-33(26-13-14-26)44-35(28)51-23-37(38,39)40/h3-12,17-18,26-27,30,32H,13-16,19-23H2,1-2H3/t27-,30-/m0/s1
InChIKeyOYROTJUFSVBTRZ-FIBWVYCGSA-N
MW703.77 g/mol
LogP4.95
Rot. Bonds11

About [(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone

[(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone (PubChem CID 91416281) has the molecular formula C37H40F3N7O4 and a molecular weight of 703.77 g/mol. Its IUPAC name is [(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone.

Molecular Properties

Compound Name[(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone
PubChem CID91416281
Molecular FormulaC37H40F3N7O4
Molecular Weight703.77 g/mol
Exact Mass703.31
IUPAC Name[(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone
SMILESCOc1cncc(C(=O)N2CCN3[C@@H](CN(Cc4c(OC)nc(C5CC5)nc4OCC(F)(F)F)C[C@H]3C(c3ccccc3)c3ccccc3)C2)n1
InChIInChI=1S/C37H40F3N7O4/c1-49-31-18-41-17-29(42-31)36(48)46-15-16-47-27(20-46)19-45(22-30(47)32(24-9-5-3-6-10-24)25-11-7-4-8-12-25)21-28-34(50-2)43-33(26-13-14-26)44-35(28)51-23-37(38,39)40/h3-12,17-18,26-27,30,32H,13-16,19-23H2,1-2H3/t27-,30-/m0/s1
InChIKeyOYROTJUFSVBTRZ-FIBWVYCGSA-N
XLogP4.95
TPSA106.04 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500703.77
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze [(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone?
The IUPAC name of [(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone (CID 91416281) is [(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone.
What is the SMILES notation for [(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone?
The canonical SMILES for [(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone is COc1cncc(C(=O)N2CCN3[C@@H](CN(Cc4c(OC)nc(C5CC5)nc4OCC(F)(F)F)C[C@H]3C(c3ccccc3)c3ccccc3)C2)n1.
What is the InChIKey of [(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone?
The InChIKey is OYROTJUFSVBTRZ-FIBWVYCGSA-N. The full InChI is InChI=1S/C37H40F3N7O4/c1-49-31-18-41-17-29(42-31)36(48)46-15-16-47-27(20-46)19-45(22-30(47)32(24-9-5-3-6-10-24)25-11-7-4-8-12-25)21-28-34(50-2)43-33(26-13-14-26)44-35(28)51-23-37(38,39)40/h3-12,17-18,26-27,30,32H,13-16,19-23H2,1-2H3/t27-,30-/m0/s1.
What are the key properties of [(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone?
[(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone has a molecular weight of 703.77 g/mol, XLogP of 4.95, 11 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,9aS)-4-benzhydryl-2-[[2-cyclopropyl-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]-(6-methoxypyrazin-2-yl)methanone is sourced from PubChem (CID 91416281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).