N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide

C37H46F2N6O5 — CID 91583736

IUPACN-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide
SMILESCOc1nc(C2CC2)nc(OCC(F)F)c1CN1C[C@@H]2CN(C(=O)C(NC(C)=O)C(C)O)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C37H46F2N6O5/c1-23(46)33(40-24(2)47)37(48)44-16-17-45-28(19-44)18-43(21-30(45)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26)20-29-35(49-3)41-34(27-14-15-27)42-36(29)50-22-31(38)39/h4-13,23,27-28,30-33,46H,14-22H2,1-3H3,(H,40,47)/t23?,28-,30+,33?/m1/s1
InChIKeyAJJJFWGTQKHJRP-WROPZXNWSA-N
MW692.81 g/mol
LogP3.42
Rot. Bonds13

About N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide

N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide (PubChem CID 91583736) has the molecular formula C37H46F2N6O5 and a molecular weight of 692.81 g/mol. Its IUPAC name is N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide
PubChem CID91583736
Molecular FormulaC37H46F2N6O5
Molecular Weight692.81 g/mol
Exact Mass692.35
IUPAC NameN-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide
SMILESCOc1nc(C2CC2)nc(OCC(F)F)c1CN1C[C@@H]2CN(C(=O)C(NC(C)=O)C(C)O)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C37H46F2N6O5/c1-23(46)33(40-24(2)47)37(48)44-16-17-45-28(19-44)18-43(21-30(45)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26)20-29-35(49-3)41-34(27-14-15-27)42-36(29)50-22-31(38)39/h4-13,23,27-28,30-33,46H,14-22H2,1-3H3,(H,40,47)/t23?,28-,30+,33?/m1/s1
InChIKeyAJJJFWGTQKHJRP-WROPZXNWSA-N
XLogP3.42
TPSA120.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500692.81
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide?
The IUPAC name of N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide (CID 91583736) is N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide.
What is the SMILES notation for N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide?
The canonical SMILES for N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide is COc1nc(C2CC2)nc(OCC(F)F)c1CN1C[C@@H]2CN(C(=O)C(NC(C)=O)C(C)O)CCN2[C@H](C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide?
The InChIKey is AJJJFWGTQKHJRP-WROPZXNWSA-N. The full InChI is InChI=1S/C37H46F2N6O5/c1-23(46)33(40-24(2)47)37(48)44-16-17-45-28(19-44)18-43(21-30(45)32(25-10-6-4-7-11-25)26-12-8-5-9-13-26)20-29-35(49-3)41-34(27-14-15-27)42-36(29)50-22-31(38)39/h4-13,23,27-28,30-33,46H,14-22H2,1-3H3,(H,40,47)/t23?,28-,30+,33?/m1/s1.
What are the key properties of N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide?
N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide has a molecular weight of 692.81 g/mol, XLogP of 3.42, 13 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4R,9aR)-4-benzhydryl-2-[[2-cyclopropyl-4-(2,2-difluoroethoxy)-6-methoxypyrimidin-5-yl]methyl]-3,4,6,7,9,9a-hexahydro-1H-pyrazino[1,2-a]pyrazin-8-yl]-3-hydroxy-1-oxobutan-2-yl]acetamide is sourced from PubChem (CID 91583736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).