(4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

C23H22F3N3O3 — CID 71522669

IUPAC(4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESNCCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(O)cc3)n21
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)32-18-5-1-3-15(11-18)19-12-20-22(31)28-13-16(4-2-10-27)29(20)21(19)14-6-8-17(30)9-7-14/h1,3,5-9,11-12,16,30H,2,4,10,13,27H2,(H,28,31)/t16-/m0/s1
InChIKeyBFDYPWZGYIYZPW-INIZCTEOSA-N
MW445.44 g/mol
LogP4.45
Rot. Bonds6

About (4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one

(4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71522669) has the molecular formula C23H22F3N3O3 and a molecular weight of 445.44 g/mol. Its IUPAC name is (4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71522669
Molecular FormulaC23H22F3N3O3
Molecular Weight445.44 g/mol
Exact Mass445.16
IUPAC Name(4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
SMILESNCCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(O)cc3)n21
InChIInChI=1S/C23H22F3N3O3/c24-23(25,26)32-18-5-1-3-15(11-18)19-12-20-22(31)28-13-16(4-2-10-27)29(20)21(19)14-6-8-17(30)9-7-14/h1,3,5-9,11-12,16,30H,2,4,10,13,27H2,(H,28,31)/t16-/m0/s1
InChIKeyBFDYPWZGYIYZPW-INIZCTEOSA-N
XLogP4.45
TPSA89.51 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 54.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71522669) is (4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.
What is the SMILES notation for (4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is NCCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc(O)cc3)n21.
What is the InChIKey of (4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is BFDYPWZGYIYZPW-INIZCTEOSA-N. The full InChI is InChI=1S/C23H22F3N3O3/c24-23(25,26)32-18-5-1-3-15(11-18)19-12-20-22(31)28-13-16(4-2-10-27)29(20)21(19)14-6-8-17(30)9-7-14/h1,3,5-9,11-12,16,30H,2,4,10,13,27H2,(H,28,31)/t16-/m0/s1.
What are the key properties of (4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 445.44 g/mol, XLogP of 4.45, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-aminopropyl)-6-(4-hydroxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71522669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).