(4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride

C26H23ClF3N3O2 — CID 90374366

IUPAC(4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
SMILESCl.NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc4ccccc4c3)n21
InChIInChI=1S/C26H22F3N3O2.ClH/c27-26(28,29)34-21-7-3-6-18(13-21)22-14-23-25(33)31-15-20(10-11-30)32(23)24(22)19-9-8-16-4-1-2-5-17(16)12-19;/h1-9,12-14,20H,10-11,15,30H2,(H,31,33);1H/t20-;/m0./s1
InChIKeyJBDHFJVMTZGAKU-BDQAORGHSA-N
MW501.94 g/mol
LogP5.93
Rot. Bonds5

About (4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride

(4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride (PubChem CID 90374366) has the molecular formula C26H23ClF3N3O2 and a molecular weight of 501.94 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride.

Molecular Properties

Compound Name(4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
PubChem CID90374366
Molecular FormulaC26H23ClF3N3O2
Molecular Weight501.94 g/mol
Exact Mass501.14
IUPAC Name(4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
SMILESCl.NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc4ccccc4c3)n21
InChIInChI=1S/C26H22F3N3O2.ClH/c27-26(28,29)34-21-7-3-6-18(13-21)22-14-23-25(33)31-15-20(10-11-30)32(23)24(22)19-9-8-16-4-1-2-5-17(16)12-19;/h1-9,12-14,20H,10-11,15,30H2,(H,31,33);1H/t20-;/m0./s1
InChIKeyJBDHFJVMTZGAKU-BDQAORGHSA-N
XLogP5.93
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.94
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride?
The IUPAC name of (4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride (CID 90374366) is (4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride.
What is the SMILES notation for (4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride?
The canonical SMILES for (4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride is Cl.NCC[C@H]1CNC(=O)c2cc(-c3cccc(OC(F)(F)F)c3)c(-c3ccc4ccccc4c3)n21.
What is the InChIKey of (4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride?
The InChIKey is JBDHFJVMTZGAKU-BDQAORGHSA-N. The full InChI is InChI=1S/C26H22F3N3O2.ClH/c27-26(28,29)34-21-7-3-6-18(13-21)22-14-23-25(33)31-15-20(10-11-30)32(23)24(22)19-9-8-16-4-1-2-5-17(16)12-19;/h1-9,12-14,20H,10-11,15,30H2,(H,31,33);1H/t20-;/m0./s1.
What are the key properties of (4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride?
(4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride has a molecular weight of 501.94 g/mol, XLogP of 5.93, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-(2-aminoethyl)-6-naphthalen-2-yl-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride is sourced from PubChem (CID 90374366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).