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

C23H22Cl2F3N3O3 — CID 90373944

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

(4S)-4-(2-aminoethyl)-6-(3-chloro-4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride (PubChem CID 90373944) has the molecular formula C23H22Cl2F3N3O3 and a molecular weight of 516.35 g/mol. Its IUPAC name is (4S)-4-(2-aminoethyl)-6-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
• PubChem CID: 90373944
• Molecular Formula: C23H22Cl2F3N3O3
• Molecular Weight: 516.35 g/mol
• Exact Mass: 515.10
• IUPAC Name: (4S)-4-(2-aminoethyl)-6-(3-chloro-4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride
• SMILES: COc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1Cl.Cl
• InChI: InChI=1S/C23H21ClF3N3O3.ClH/c1-32-20-6-5-14(10-18(20)24)21-17(13-3-2-4-16(9-13)33-23(25,26)27)11-19-22(31)29-12-15(7-8-28)30(19)21;/h2-6,9-11,15H,7-8,12,28H2,1H3,(H,29,31);1H/t15-;/m0./s1
• InChIKey: NWXZPCAKGHKPLH-RSAXXLAASA-N
• XLogP: 5.44
• TPSA: 78.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.35
LogP ≤ 5	5.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (4S)-4-(2-aminoethyl)-6-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride (CID 90373944) is (4S)-4-(2-aminoethyl)-6-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-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-(3-chloro-4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride is COc1ccc(-c2c(-c3cccc(OC(F)(F)F)c3)cc3n2[C@@H](CCN)CNC3=O)cc1Cl.Cl.

What is the InChIKey of (4S)-4-(2-aminoethyl)-6-(3-chloro-4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride?

The InChIKey is NWXZPCAKGHKPLH-RSAXXLAASA-N. The full InChI is InChI=1S/C23H21ClF3N3O3.ClH/c1-32-20-6-5-14(10-18(20)24)21-17(13-3-2-4-16(9-13)33-23(25,26)27)11-19-22(31)29-12-15(7-8-28)30(19)21;/h2-6,9-11,15H,7-8,12,28H2,1H3,(H,29,31);1H/t15-;/m0./s1.

What are the key properties of (4S)-4-(2-aminoethyl)-6-(3-chloro-4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride?

(4S)-4-(2-aminoethyl)-6-(3-chloro-4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride has a molecular weight of 516.35 g/mol, XLogP of 5.44, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4S)-4-(2-aminoethyl)-6-(3-chloro-4-methoxyphenyl)-7-[3-(trifluoromethoxy)phenyl]-3,4-dihydro-2H-pyrrolo[1,2-a]pyrazin-1-one;hydrochloride is sourced from PubChem (CID 90373944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).