3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide

C41H43F3N6O6 — CID 18540595

IUPAC3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide
SMILESCC(N)c1cccc(C(=O)NC(COCc2ccccc2)(COCc2ccccc2)C(=O)N2CCN3C(=O)N(CC(F)(F)F)C(=O)C3(Cc3ccccn3)C2)c1
InChIInChI=1S/C41H43F3N6O6/c1-29(45)32-15-10-16-33(21-32)35(51)47-39(27-55-23-30-11-4-2-5-12-30,28-56-24-31-13-6-3-7-14-31)36(52)48-19-20-50-38(54)49(26-41(42,43)44)37(53)40(50,25-48)22-34-17-8-9-18-46-34/h2-18,21,29H,19-20,22-28,45H2,1H3,(H,47,51)
InChIKeyBZUAZBWQNXBFSN-UHFFFAOYSA-N
MW772.83 g/mol
LogP4.65
Rot. Bonds15

About 3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide

3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide (PubChem CID 18540595) has the molecular formula C41H43F3N6O6 and a molecular weight of 772.83 g/mol. Its IUPAC name is 3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide.

Molecular Properties

Compound Name3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide
PubChem CID18540595
Molecular FormulaC41H43F3N6O6
Molecular Weight772.83 g/mol
Exact Mass772.32
IUPAC Name3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide
SMILESCC(N)c1cccc(C(=O)NC(COCc2ccccc2)(COCc2ccccc2)C(=O)N2CCN3C(=O)N(CC(F)(F)F)C(=O)C3(Cc3ccccn3)C2)c1
InChIInChI=1S/C41H43F3N6O6/c1-29(45)32-15-10-16-33(21-32)35(51)47-39(27-55-23-30-11-4-2-5-12-30,28-56-24-31-13-6-3-7-14-31)36(52)48-19-20-50-38(54)49(26-41(42,43)44)37(53)40(50,25-48)22-34-17-8-9-18-46-34/h2-18,21,29H,19-20,22-28,45H2,1H3,(H,47,51)
InChIKeyBZUAZBWQNXBFSN-UHFFFAOYSA-N
XLogP4.65
TPSA147.40 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500772.83
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide?
The IUPAC name of 3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide (CID 18540595) is 3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide.
What is the SMILES notation for 3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide?
The canonical SMILES for 3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide is CC(N)c1cccc(C(=O)NC(COCc2ccccc2)(COCc2ccccc2)C(=O)N2CCN3C(=O)N(CC(F)(F)F)C(=O)C3(Cc3ccccn3)C2)c1.
What is the InChIKey of 3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide?
The InChIKey is BZUAZBWQNXBFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H43F3N6O6/c1-29(45)32-15-10-16-33(21-32)35(51)47-39(27-55-23-30-11-4-2-5-12-30,28-56-24-31-13-6-3-7-14-31)36(52)48-19-20-50-38(54)49(26-41(42,43)44)37(53)40(50,25-48)22-34-17-8-9-18-46-34/h2-18,21,29H,19-20,22-28,45H2,1H3,(H,47,51).
What are the key properties of 3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide?
3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide has a molecular weight of 772.83 g/mol, XLogP of 4.65, 15 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-aminoethyl)-N-[1-[1,3-dioxo-8a-(pyridin-2-ylmethyl)-2-(2,2,2-trifluoroethyl)-6,8-dihydro-5H-imidazo[1,5-a]pyrazin-7-yl]-1-oxo-3-phenylmethoxy-2-(phenylmethoxymethyl)propan-2-yl]benzamide is sourced from PubChem (CID 18540595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).