2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride

C28H31ClF3N5O3 — CID 140622499

About 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride (PubChem CID 140622499) has the molecular formula C28H31ClF3N5O3 and a molecular weight of 578.04 g/mol. Its IUPAC name is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride.

Molecular Properties

• Compound Name: 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride
• PubChem CID: 140622499
• Molecular Formula: C28H31ClF3N5O3
• Molecular Weight: 578.04 g/mol
• Exact Mass: 577.21
• IUPAC Name: 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride
• SMILES: COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)N5CC6CNCC6C5)cc4)cc3N2)cc1OC.Cl
• InChI: InChI=1S/C28H30F3N5O3.ClH/c1-38-23-8-7-18(9-24(23)39-2)21-10-25(28(29,30)31)36-26(33-21)11-22(34-36)16-3-5-17(6-4-16)27(37)35-14-19-12-32-13-20(19)15-35;/h3-9,11,19-21,25,32-33H,10,12-15H2,1-2H3;1H
• InChIKey: WEZJAUKHSQOKKG-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 80.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.04
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride?

The IUPAC name of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride (CID 140622499) is 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride.

What is the SMILES notation for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride?

The canonical SMILES for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride is COc1ccc(C2CC(C(F)(F)F)n3nc(-c4ccc(C(=O)N5CC6CNCC6C5)cc4)cc3N2)cc1OC.Cl.

What is the InChIKey of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride?

The InChIKey is WEZJAUKHSQOKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30F3N5O3.ClH/c1-38-23-8-7-18(9-24(23)39-2)21-10-25(28(29,30)31)36-26(33-21)11-22(34-36)16-3-5-17(6-4-16)27(37)35-14-19-12-32-13-20(19)15-35;/h3-9,11,19-21,25,32-33H,10,12-15H2,1-2H3;1H.

What are the key properties of 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride?

2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride has a molecular weight of 578.04 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl-[4-[5-(3,4-dimethoxyphenyl)-7-(trifluoromethyl)-4,5,6,7-tetrahydropyrazolo[1,5-a]pyrimidin-2-yl]phenyl]methanone;hydrochloride is sourced from PubChem (CID 140622499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).