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

C23H22F3N3O2 — CID 71522667

IUPAC(4S)-4-(3-aminopropyl)-6-phenyl-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(-c3ccccc3)n21
InChIInChI=1S/C23H22F3N3O2/c24-23(25,26)31-18-10-4-8-16(12-18)19-13-20-22(30)28-14-17(9-5-11-27)29(20)21(19)15-6-2-1-3-7-15/h1-4,6-8,10,12-13,17H,5,9,11,14,27H2,(H,28,30)/t17-/m0/s1
InChIKeyYCKUAKXRPAUDMQ-KRWDZBQOSA-N
MW429.44 g/mol
LogP4.74
Rot. Bonds6

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

(4S)-4-(3-aminopropyl)-6-phenyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (PubChem CID 71522667) has the molecular formula C23H22F3N3O2 and a molecular weight of 429.44 g/mol. Its IUPAC name is (4S)-4-(3-aminopropyl)-6-phenyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one.

Molecular Properties

Compound Name(4S)-4-(3-aminopropyl)-6-phenyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one
PubChem CID71522667
Molecular FormulaC23H22F3N3O2
Molecular Weight429.44 g/mol
Exact Mass429.17
IUPAC Name(4S)-4-(3-aminopropyl)-6-phenyl-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(-c3ccccc3)n21
InChIInChI=1S/C23H22F3N3O2/c24-23(25,26)31-18-10-4-8-16(12-18)19-13-20-22(30)28-14-17(9-5-11-27)29(20)21(19)15-6-2-1-3-7-15/h1-4,6-8,10,12-13,17H,5,9,11,14,27H2,(H,28,30)/t17-/m0/s1
InChIKeyYCKUAKXRPAUDMQ-KRWDZBQOSA-N
XLogP4.74
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.44
LogP ≤ 54.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(3-aminopropyl)-6-phenyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The IUPAC name of (4S)-4-(3-aminopropyl)-6-phenyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one (CID 71522667) is (4S)-4-(3-aminopropyl)-6-phenyl-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-phenyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The canonical SMILES for (4S)-4-(3-aminopropyl)-6-phenyl-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(-c3ccccc3)n21.
What is the InChIKey of (4S)-4-(3-aminopropyl)-6-phenyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
The InChIKey is YCKUAKXRPAUDMQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H22F3N3O2/c24-23(25,26)31-18-10-4-8-16(12-18)19-13-20-22(30)28-14-17(9-5-11-27)29(20)21(19)15-6-2-1-3-7-15/h1-4,6-8,10,12-13,17H,5,9,11,14,27H2,(H,28,30)/t17-/m0/s1.
What are the key properties of (4S)-4-(3-aminopropyl)-6-phenyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one?
(4S)-4-(3-aminopropyl)-6-phenyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one has a molecular weight of 429.44 g/mol, XLogP of 4.74, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(3-aminopropyl)-6-phenyl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one is sourced from PubChem (CID 71522667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).