3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide

C40H40F2N6O3 — CID 66900590

IUPAC3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide
SMILESCC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CNC(=O)CCNCCCc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C40H40F2N6O3/c1-40(2)39-46-37(27-10-12-28(41)13-11-27)38(45-30-16-14-29(42)15-17-30)47(39)22-23-48(40)36(50)25-44-35(49)19-21-43-20-5-6-26-9-18-34-32(24-26)31-7-3-4-8-33(31)51-34/h3-4,7-18,24,43,45H,5-6,19-23,25H2,1-2H3,(H,44,49)
InChIKeyHXPRDXFDZWCMAO-UHFFFAOYSA-N
MW690.80 g/mol
LogP7.28
Rot. Bonds12

About 3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide

3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide (PubChem CID 66900590) has the molecular formula C40H40F2N6O3 and a molecular weight of 690.80 g/mol. Its IUPAC name is 3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide.

Molecular Properties

Compound Name3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide
PubChem CID66900590
Molecular FormulaC40H40F2N6O3
Molecular Weight690.80 g/mol
Exact Mass690.31
IUPAC Name3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide
SMILESCC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CNC(=O)CCNCCCc1ccc2oc3ccccc3c2c1
InChIInChI=1S/C40H40F2N6O3/c1-40(2)39-46-37(27-10-12-28(41)13-11-27)38(45-30-16-14-29(42)15-17-30)47(39)22-23-48(40)36(50)25-44-35(49)19-21-43-20-5-6-26-9-18-34-32(24-26)31-7-3-4-8-33(31)51-34/h3-4,7-18,24,43,45H,5-6,19-23,25H2,1-2H3,(H,44,49)
InChIKeyHXPRDXFDZWCMAO-UHFFFAOYSA-N
XLogP7.28
TPSA104.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.80
LogP ≤ 57.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide?
The IUPAC name of 3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide (CID 66900590) is 3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide.
What is the SMILES notation for 3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide?
The canonical SMILES for 3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide is CC1(C)c2nc(-c3ccc(F)cc3)c(Nc3ccc(F)cc3)n2CCN1C(=O)CNC(=O)CCNCCCc1ccc2oc3ccccc3c2c1.
What is the InChIKey of 3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide?
The InChIKey is HXPRDXFDZWCMAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H40F2N6O3/c1-40(2)39-46-37(27-10-12-28(41)13-11-27)38(45-30-16-14-29(42)15-17-30)47(39)22-23-48(40)36(50)25-44-35(49)19-21-43-20-5-6-26-9-18-34-32(24-26)31-7-3-4-8-33(31)51-34/h3-4,7-18,24,43,45H,5-6,19-23,25H2,1-2H3,(H,44,49).
What are the key properties of 3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide?
3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide has a molecular weight of 690.80 g/mol, XLogP of 7.28, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-dibenzofuran-2-ylpropylamino)-N-[2-[3-(4-fluoroanilino)-2-(4-fluorophenyl)-8,8-dimethyl-5,6-dihydroimidazo[1,2-a]pyrazin-7-yl]-2-oxoethyl]propanamide is sourced from PubChem (CID 66900590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).